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Substance Name: Benzylsulfonic acid
RN: 100-87-8
UNII: 5BRP81V98H
InChIKey: NIXKBAZVOQAHGC-UHFFFAOYSA-N

Molecular Formula

  • C7-H8-O3-S

Molecular Weight

  • 172.203
 
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Names and Synonyms

Name of Substance

  • Benzylsulfonic acid
  • Phenylmethanesulfonic acid

Synonyms

  • 4-11-00-00485 (Beilstein Handbook Reference)
  • alpha-Toluenesulfonic acid
  • Benzenemethanesulfonic acid
  • Benzylsulfonic acid
  • BRN 2208420
  • EINECS 202-897-6
  • HSDB 5339
  • Methanesulfonic acid, phenyl-
  • Phenylmethanesulfonic acid
  • UNII-5BRP81V98H

Systematic Names

  • Benzenemethanesulfonic acid
  • Toluene-alpha-sulphonic acid

Registry Numbers

CAS Registry Number

  • 100-87-8

FDA UNII

  • 5BRP81V98H

Related Registry Number

  • 57267-76-2 (hydrochloride salt)

System Generated Number

  • 0000100878

Structure Descriptors

InChI

1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

InChIKey

NIXKBAZVOQAHGC-UHFFFAOYSA-N

Smiles

c1(CS(O)(=O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 1gm/kg (1000mg/kg)   Journal of Toxicological Sciences. Vol. 2, Pg. 346, 1977.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.670 (none)   EST
Water Solubility 2.30E+05 mg/L 25 EST
Vapor Pressure 3.40E-06 mm Hg 25 EST
Henry's Law Constant 1.00E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.92E-12 cm3/molecule-sec 25 EST

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