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Chemical Properties

CAS Registry Number: 108-98-5

Selected information from two of the National Library of Medicine's databases: ChemIDPlus2 and HSDB3.

Names 1

  • Benzenethiol
  • Phenyl Mercaptan
  • Thiophenol II

Structure

Chemical Structure for Chemical Abstracts Service Registry Number 108-98-5 from NLM

Synonyms (Sources: NTP,HSDB,RTECS,MESH)2

  • 4-06-00-01463 (Beilstein Handbook Reference)
  • BRN 0506523
  • Benzene, mercapto-
  • Benzenethiol
  • HSDB 5387
  • Mercaptobenzene
  • Phenol, thio-
  • Phenylmercaptan
  • Phenylthiol
  • RCRA waste number P014
  • Thiofenol [Czech]
  • Thiophenol
  • USAF XR-19

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Other Registry Numbers2

  • None Found

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Chemical Properties3

Property Description
Boiling Point
  • 169.1 deg C
Color/Form
  • Water-white liquid
Corrosivity
  • None Found
Critical Temperature & Pressure
  • None Found
Density/Specific Gravity
  • 1.0775 g/cu cm at 20 deg C
Dissociation Constants
  • pKa = 6.62
Heat Of Combustion
  • None Found
Heat Of Vaporization
  • None Found
Melting Point
  • -14.87 deg C
Molecular Weight
  • 110.17
Odor
  • Repulsive, penetrating, garlic-like odor, especially when impure
Other Chemical/Physical Properties
  • CONVERSION FACTOR: 4.74 MG/CU M= 1 PPM
  • Henry's Law constant = 3.35X10-4 atm-cu m/mol at 25 deg C (est)
  • Hydrogen of SH group is easily replaced by metals. Heat of fusion: 24.90 calories/g; specific heat: 0.3829 at 25 deg
  • Hydroxyl radical reaction rate constant = 1.12X10-11 cu cm/molecule sec at 25 deg C
  • Oxidizes in air, especially when dissolved in alcoholic ammonia, forming diphenyl disulfide
  • Vapor pressure: 1 mm Hg at 18.6 deg C; 10 mm Hg at 56 deg C; 100 mm Hg at 106.6 deg C
Relative Evaporation Rate
  • None Found
Solubilities
  • In water, 470 mg/L at 15 deg C
  • In water, 835 mg/L at 25 deg C
  • Soluble in ethanol, ethyl ether, benzene; slightly soluble in carbon tetrachloride
  • Very soluble in alcohol; miscible with ether, benzene, carbon disulfide
  • Water solubility of 836 mg/l at 25 deg C.
Spectral Properties
  • 13C NMR: 64 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley & Sons, New York)
  • 1H NMR: 8245 (Sadtler Research Laboratories Spectral Collection)
  • IR: 10653 (Sadtler Research Laboratories Prism Collection)
  • Index of refraction: 1.5893 at 20 deg C/D
  • MASS: 1530 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 67 (Aldermaston, Eight Peak Index of Mass Spectra U.K.)
  • MAX ABSORPTION (ALCOHOL): 237 NM (LOG E= 3.85); SADTLER REFERENCE NUMBER: 317 (IR, PRISM); 2919 NM (UV)
  • UV: 753 (Absorption Spectra in the UV and Visible Regions, Academic Press, New York)
Surface Tension
  • None Found
Taste
  • None Found
Vapor Density
  • None Found
Vapor Pressure
  • 1.93 mm Hg at 25 deg C
Viscosity
  • None Found
log P (octanol-water)
  • log Kow = 2.52
pH
  • Feebly acidic

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Uses3

  • Chem int for carbophenothion insecticide and acaricide, fungicides, fonofos; chem int for its sodium salt, alkyl phenyl sulfides, pharmaceuticals, pentachlorothiophenol and its zinc salt and int for polymers (eg, with formaldehyde, other phenols). **PEER REVIEWED**
  • Chemical intermediate for pesticides, pharmaceuticals and amber dyes **PEER REVIEWED**
  • MOSQUITO LARVICIDE. **PEER REVIEWED**
  • Pharmaceutical synthesis **PEER REVIEWED**
  • Reported uses (ppm):
    Reported uses (ppm): (Flavor and Extract Manufacturers' Association)

    Food Category Usual Max.
    Baked goods 2.74 5.29
    Condiments, relishes 0.10 0.20
    Frozen dairy 2.88 5.49
    Alcohokic beverages 1.80 3.74
    Meat products 1.57 3.09
    Nonalcoholic beverages 0.965 1.54
    Soft candy 2.90 5.63
    Gelatins, puddings 1.43 2.46
    **PEER REVIEWED**

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Notes (Sources: NTP,HSDB,RTECS,MESH)2

  • None Found.

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Superlist Classes2

  • Reportable Quantity (RQ) = 100 lb
  • TWA (0.5 ppm)
  • Threshold Planning Quantity (TPQ) = 500 lb

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Links to Additional Information2

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Footnotes

1 Source: the NTP's CEBS database.

2 Source: the National Library of Medicine's ChemIDPlus, 02/28/2017.

3 Source: the National Library of Medicine's Hazardous Substance Database, 02/28/2017.

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