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Substance Name: Acetoacetanilide
RN: 102-01-2
UNII: W35JB9PY3X
InChIKey: DYRDKSSFIWVSNM-UHFFFAOYSA-N

Molecular Formula

  • C10-H11-N-O2

Molecular Weight

  • 177.202
 
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Names and Synonyms

Name of Substance

  • Acetoacetanilide

Synonyms

  • ((Acetoacetyl)amino)benzene
  • 1-(Phenylcarbamoyl)-2-propanone
  • 3-Oxo-N-phenylbutanamide
  • Acetanilide, 2-acetyl-
  • Acetoacetamidobenzene
  • Acetoacetanilid
  • Acetoacetanilide
  • Acetoacetic acid anilide
  • Acetoacetic anilide
  • Acetoacetylaniline
  • Acetylacetanilide
  • AI3-00854
  • alpha-Acetyl-N-phenylacetamide
  • Anilid kyseliny acetoctove
  • Anilid kyseliny acetoctove [Czech]
  • beta-Ketobutyranilide
  • Butanamide, 3-oxo-N-phenyl-
  • Butanoic acid, 3-oxo-, amide, N-phenyl-
  • CCRIS 4534
  • EC 202-996-4
  • EINECS 202-996-4
  • HSDB 2669
  • N-(Acetylacetyl)aniline
  • N-Phenylacetoacetamide
  • NSC 2656
  • UNII-W35JB9PY3X
  • USAF EK-1239

Systematic Names

  • Acetoacetanilide
  • Butanamide, 3-oxo-N-phenyl-

Superlist Names

  • Acetoacetanilide
  • Butanamide, 3-oxo-N-phenyl-

Registry Numbers

CAS Registry Number

  • 102-01-2

FDA UNII

  • W35JB9PY3X

Other Registry Number

  • 1258964-41-8

System Generated Number

  • 0000102012

Structure Descriptors

InChI

1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)

InChIKey

DYRDKSSFIWVSNM-UHFFFAOYSA-N

Smiles

c1(NC(CC(C)=O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 500mg/kg (500mg/kg) BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN National Technical Information Service. Vol. OTS0534808-1,
guinea pig LD50 skin > 1gm/kg (1000mg/kg)   National Technical Information Service. Vol. OTS0533572,
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 3400mg/kg (3400mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.
rabbit LD50 oral 3925mg/kg (3925mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.
rat LD50 intraperitoneal 800mg/kg (800mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0533572,
rat LD50 oral 2450mg/kg (2450mg/kg)   National Technical Information Service. Vol. OTS0533750,
rat LD50 subcutaneous 7gm/kg (7000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(1), Pg. 49, 1987.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 86 deg C   EXP
pKa Dissociation Constant 10.68 (none) 20 EXP
log P (octanol-water) 1.010 (none)   EST
Water Solubility 7830 mg/L 25 EST
Henry's Law Constant 4.15E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.30E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.