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Substance Name: 3-Toluic acid
RN: 99-04-7
UNII: 1UA7K8EEXT
InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H8-O2

Molecular Weight

  • 136.1492
 
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Names and Synonyms

Name of Substance

  • 3-Toluic acid

Synonyms

  • 3-Methylbenzoic acid
  • 4-27-00-07537 (Beilstein Handbook Reference)
  • AI3-15626
  • beta-Methylbenzoic acid
  • BRN 0970526
  • EINECS 202-723-9
  • m-Methylbenzoic acid
  • m-Toluic acid
  • m-Toluylic acid
  • meta-Toluic acid
  • NSC 2214
  • UNII-1UA7K8EEXT

Systematic Names

  • Benzoic acid, 3-methyl-
  • m-Toluic acid

Superlist Name

  • m-Toluic acid

Registry Numbers

CAS Registry Number

  • 99-04-7

FDA UNII

  • 1UA7K8EEXT

Related Registry Numbers

  • 68092-45-5 (cadmium salt)
  • 68092-46-6 (zinc salt)
  • 68092-47-7 (barium salt)

System Generated Number

  • 0000099047

Structure Descriptors

InChI

1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey

GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Smiles

Cc1cccc(c1)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 562mg/kg (562mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.
mouse LD50 oral 1630mg/kg (1630mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

GASTROINTESTINAL: NAUSEA OR VOMITING
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(7), Pg. 57, 1974.
rat LD oral > 5gm/kg (5000mg/kg) BEHAVIORAL: EXCITEMENT

GASTROINTESTINAL: NAUSEA OR VOMITING
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(7), Pg. 57, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 108.7 deg C   EXP
pKa Dissociation Constant 4.27 (none) 25 EXP
log P (octanol-water) 2.37 (none)   EXP
Water Solubility 980 mg/L 25 EXP
Henry's Law Constant 1.20E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.04E-12 cm3/molecule-sec 25 EST

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