acetoacetanilide
((acetoacetyl)amino)benzene
 
Notes:
None found
  • BOC Sciences
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      Product(s):
      102-01-2 Acetoacetanilide 98%
       
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    • Penta International Corporation
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      Product(s):
      01-04950 ACETOACETANILIDE
       
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    • TCI AMERICA
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      Product(s):
      A0046 Acetoacetanilide >98.0%(N)
       
Synonyms   Articles   Notes   Search
CAS Number: 102-01-2Picture of molecule3D/inchi
Other(deleted CASRN): 1258964-41-8
ECHA EINECS - REACH Pre-Reg: 202-996-4
FDA UNII: W35JB9PY3X
Nikkaji Web: J4.999I
Beilstein Number: 0473419
MDL: MFCD00008780
XlogP3: 1.50 (est)
Molecular Weight: 177.20307000
Formula: C10 H11 N O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: pharmaceuticals / chemical synthisis
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
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Physical Properties:
Appearance: white crystalline powder (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 83.00 to  88.00 °C. @ 760.00 mm Hg
Boiling Point: 129.00 °C. @ 24.00 mm Hg
Vapor Pressure: 5.200000 mmHg @ 25.00 °C.
Vapor Density: 6.1 ( Air = 1 )
Flash Point: 302.00 °F. TCC ( 150.00 °C. )
logP (o/w): 1.010
Soluble in:
 alcohol
 water, 7832 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
Acetoacetanilide 98%
Eastman Chemical
AAA (Acetoacetanilide)
99.8%
Odor: characteristic
Use: AAA is a white powder that is soluble in styrenated resins. Agitation for 1 to 2 hours may be required for complete solution at room temperature. It is used in pigments, agricultural chemicals, and as a co-promoter for unsaturated polyesters. It accelerates reactions in polyester resins & producing yellow pigments.
Penta International
ACETOACETANILIDE
Santa Cruz Biotechnology
For experimental / research use only.
Acetoacetanilide
Sigma-Aldrich: Aldrich
For experimental / research use only.
Acetoacetanilide ≥99.5%
TCI AMERICA
For experimental / research use only.
Acetoacetanilide >98.0%(N)
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Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 21/22 - Harmful in contact with skin and if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 36/39 - Wear suitable clothing and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50  2450 mg/kg
National Technical Information Service. Vol. OTS0533750

intraperitoneal-rat LD50  800 mg/kg
National Technical Information Service. Vol. OTS0533572

oral-rabbit LD50  3925 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.

oral-mouse LD50  3400 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.

intraperitoneal-mouse LD50  300 mg/kg
National Technical Information Service. Vol. AD277-689

Dermal Toxicity:
skin-guinea pig LD50 > 1000 mg/kg
National Technical Information Service. Vol. OTS0533572

subcutaneous-rat LD50 7000 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.

Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: pharmaceuticals / chemical synthisis
Recommendation for acetoacetanilide usage levels up to:
 not for fragrance use.
 
Recommendation for acetoacetanilide flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System: Search
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 102-01-2
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 7592
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 1
 3-oxo-N-phenylbutanamide
Chemidplus: 0000102012
EPA/NOAA CAMEO: hazardous materials
RTECS: AK4200000 for cas# 102-01-2
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References:
 3-oxo-N-phenylbutanamide
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 102-01-2
Pubchem (cid): 7592
Pubchem (sid): 134971319
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
CHEMBL: View
HMDB (The Human Metabolome Database): Search
Export Tariff Code: 2924.29.4610
ChemSpider: View
Wikipedia: View
Formulations/Preparations:
grades: technical.
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
 AAA
 AAN
 acetoacetamidobenzene
 acetoacetanilid
 acetoacetic acid anilide
 acetoacetic anilide
 acetoacetyl aniline
((acetoacetyl)amino) benzene
((acetoacetyl)amino)benzene
 acetoacetylaminobenzene
 acetyl acetanilide
2-acetyl acetanilide
N-(acetyl acetyl) aniline
a-acetyl-N-phenylacetamide
 acetylacetanilide
a-acetylacetanilide
alpha-acetylacetanilide
N-(acetylacetyl)aniline
 butanoic acid, 3-oxo-, amide, N-phenyl-
b-ketobutyranilide
beta-ketobutyranilide
3-oxidanylidene-N-phenyl-butanamide
N-phenyl acetoacetamide
3-oxo-N-phenyl-butyramide
3-oxo-N-phenylbutanamid
3-oxo-N-phenylbutanamide
1-(phenylcarbamoyl)-2-propanone
 AAA (acetoacetanilide)
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Articles:
PubMed: Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products
PubMed: Multicomponent Reactions of Acetoacetanilide Derivatives with Aromatic Aldehydes and Cyanomethylene Reagents to Produce 4H-Pyran and 1,4-Dihydropyridine Derivatives with Antitumor Activities
PubMed: Cytotoxic and Antitumour Studies of Acetoacetanilide N(4)-methyl(phenyl)thiosemicarbazone and its Transition Metal Complexes
PubMed: Difluoroboron-acetoacetanilide
PubMed: Copper complexes bearing 2-aminobenzothiazole derivatives as potential antioxidant: Synthesis, characterization
PubMed: Synthesis and photoluminescent properties of lanthanides acetoacetanilide complexes
PubMed: Synthesis, characterization, and antifungal studies of transition metal complexes of omega-bromoacetoacetanilide isonicotinylhydrazone
PubMed: Claisen-Schmidt condensation: Synthesis of (1S,6R)/(1R,6S)-2-oxo-N,4,6-triarylcyclohex-3-enecarboxamide derivatives with different substituents in H(2) O/EtOH
PubMed: Determination of Very Low Level of Free Formaldehyde in Liquid Detergents and Cosmetic Products Using Photoluminescence Method
PubMed: Vibrational, NMR and quantum chemical investigations of acetoacetanilde, 2-chloroacetoacetanilide and 2-methylacetoacetanilide
PubMed: Trans-3,4-dideoxyglucone-3-ene (trans-3,4-DGE), a most reactive glucose degradation product in freshly heat sterilized glucose solutions
PubMed: Optical, elemental and structural analyses of acetoacetanilide single crystals for nonlinear optical applications
PubMed: Antifungal Activities of Copper(II) with Biosensitive Macrocyclic Schiff Base Ligands Derived from 4-Aminoantipyrine Derivatives
PubMed: Synthesis and antimicrobial activity of some new pyrazole, fused pyrazolo[3,4-d]-pyrimidine and pyrazolo[4,3-e][1,2,4]-triazolo[1,5-c]pyrimidine derivatives
PubMed: Chromium(III) selective membrane sensors based on Schiff bases as chelating ionophores
PubMed: Eco-efficient ultrasonic responsive synthesis of pyrimidines/pyridines
PubMed: Flow-injection spectrofluorometric determination of trace amounts of formaldehyde in water after derivatization with acetoacetanilide
PubMed: FeCl3?6H2O-catalyzed intermolecular-cascade cyclization of acetoacetanilide: aldehyde-tuned synthesis to valuable 2-pyridone analogues
PubMed: Simple fluorimetric method for quantification of sialic acids in glycoproteins
PubMed: Knorr cyclizations and distonic superelectrophiles
PubMed: Mononuclear Ru(III) Schiff base complexes: synthesis, spectral, redox, catalytic and biological activity studies
PubMed: Spectroscopic, and thermal studies of some new binuclear transition metal(II) complexes with hydrazone ligands containing acetoacetanilide and isoxazole
PubMed: Development of novel reagent for Hantzsch reaction for the determination of formaldehyde by spectrophotometry and fluorometry
PubMed: Reaction of Aliphatic Amines with Acetoacetanilide in the Presence of Zeolite Catalyst. Solvent-Free Synthesis of Symmetric N,N'-Dialkylureas
PubMed: Chemical ionization and high resolution electron impact mass spectra of 5,6-dihydro-2-methyl-1,4-oxathiin-3-carboxanilide and three of its metabolites
PubMed: Biomonitoring of arylamines: haemoglobin adducts of aniline derivatives
PubMed: Frost injury and heterogeneous ice nucleation in leaves of tuber-bearing solanum species : ice nucleation activity of external source of nucleants
PubMed: Antifungal Activities of Biorelevant Complexes of Copper(II) with Biosensitive Macrocyclic Ligands
PubMed: Synthesis, spectral, catalytic and antimicrobial studies of PPh3/AsPh3 complexes of Ru(II) with dibasic tridentate O, N, S donor ligands
PubMed: Synthesis, antibacterial activity and cytotoxicity of new fused pyrazolo[1,5-a]pyrimidine and pyrazolo[5,1-c][1,2,4]triazine derivatives from new 5-aminopyrazoles
PubMed: Acetoacetanilides as masked isocyanates: facile and efficient synthesis of unsymmetrically substituted ureas
PubMed: Antiviral compounds. 1. Structure-activity relationship of some antiviral enediones derived from aldehydo sugars
PubMed: Thin-layer chromatographic separation of some sulpha drugs using acetoacetanilide as a coupling agent
PubMed: Determination of acetaminophen and phenacetin in plasma by high-pressure liquid chromatography
PubMed: One-pot diastreoselective synthesis of highly functionalized cyclohexenones: 2-oxo-N,4,6-triarylcyclohex-3-enecarboxamides
PubMed: Selective electrochemical sensor for copper (II) ion based on chelating ionophores
PubMed: ArCH(OMe)?--a Pt(IV)-catalyst originator for diverse annulation catalysis
PubMed: A method for increasing the solubility of industrial azo pigments for (13) C and (1) H NMR spectra and the assignments of their (13) C and (1) H NMR peaks
PubMed: Comparative in vitro Cytotoxic Studies of Novel 8-(4'/2'-Methoxy/Unsubstituted phenylcarbamoyl)bicyclo[3.3.1]nonane Derivatives on Ehrlich Ascites Carcinoma Cell Line
PubMed: Metal-induced cyclization of thiosemicarbazones derived from beta-keto amides and beta-keto esters: open-chain and cyclized ligands in zinc(II) complexes
PubMed: Regiospecific ?-lactam ring-opening/recyclization reactions of N-aryl-3-spirocyclic-?-lactams catalyzed by a Lewis-Br?nsted acids combined superacid catalyst system: a new entry to 3-spirocyclicq
PubMed: Syntheses of 1,3-imidazolin-2-ones and 1,3-imidazolin-2-thiones from new building blocks, gamma-aminoacetoacetanilides
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