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Substance Name: Benzoic acid, 2,6-dimethyl-
RN: 632-46-2
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H10-O2

Molecular Weight

  • 150.176
 
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Names and Synonyms

Synonyms

  • 2,6-Dimethylbenzoic acid
  • 4-09-00-01798 (Beilstein Handbook Reference)
  • BRN 1863791
  • EINECS 211-177-0

Systematic Names

  • 2,6-Dimethylbenzoic acid
  • Benzoic acid, 2,6-dimethyl-

Registry Numbers

CAS Registry Number

  • 632-46-2

System Generated Number

  • 0000632462

Structure Descriptors

InChI

1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

HCBHQDKBSKYGCK-UHFFFAOYSA-N

Smiles

c1(c(cccc1C)C)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 178mg/kg (178mg/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 116 deg C   EXP
Boiling Point 274.5 deg C   EXP
pKa Dissociation Constant 3.345 (none) 25 EXP
log P (octanol-water) 2.21 (none)   EXP
Water Solubility 982 mg/L 25 EST
Vapor Pressure 1.54E-03 mm Hg 25 EST
Henry's Law Constant 1.32E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.71E-12 cm3/molecule-sec 25 EST

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