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Substance Name: 2-Toluic acid
RN: 118-90-1
UNII: 9NR3033Y0U
InChIKey: ZWLPBLYKEWSWPD-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

  • 2-Toluic acid

Synonyms

  • 2-Methylbenzoic acid
  • 4-27-00-07537 (Beilstein Handbook Reference)
  • AI3-15625
  • BRN 1072103
  • EINECS 204-284-9
  • NSC 2193
  • o-Methylbenzoic acid
  • o-Toluic acid
  • o-Toluylic acid
  • Orthotoluic acid
  • Toluic acid
  • UNII-9NR3033Y0U

Systematic Names

  • 2-Methylbenzoic acid
  • Benzoic acid, 2-methyl-
  • o-Toluic acid

Superlist Name

  • o-Toluic acid

Registry Numbers

CAS Registry Number

  • 118-90-1

FDA UNII

  • 9NR3033Y0U

Related Registry Number

  • 52337-78-7 (cadmium salt)

System Generated Number

  • 0000118901

Structure Descriptors

InChI

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

InChIKey

ZWLPBLYKEWSWPD-UHFFFAOYSA-N

Smiles

Cc1ccccc1C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 422mg/kg (422mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: REGIDITY
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 103.7 deg C   EXP
Boiling Point 259 deg C   EXP
pKa Dissociation Constant 3.98 (none) 20 EXP
log P (octanol-water) 2.46 (none)   EXP
Water Solubility 1180 mg/L 25 EXP
Henry's Law Constant 1.20E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.54E-12 cm3/molecule-sec 25 EST

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