About   |   More   |   Search
ChemLin Logo

Thiophenol

Properties, data and information sources.

 

Contents

Thiophenol is an organic chemical compound from the group of organic sulfur compounds.

 

Names and Identifiers

Name
Thiophenol
Formula
C6H6S
C6H5SH
Molar mass
110.174 (g/mol)
CAS registry number
108-98-5
EC number EINECS
203-635-3
InChI Key
RMVRSNDYEFQCLF-UHFFFAOYSA-N

Other names, synonyms
Phenylthiol; Mercaptobenzene; Benzenethiol; Phenyl mercaptan

Abbreviation
PhSH

 

Chemical formulas

Molecular formula and structural formula of Thiophenol:

 

C6H6S or C6H5SH

Mr = 110.174 g/mol
SMILES: C1=CC=C(C=C1)S

 

Data and Properties

In its pure form, thiophenol is a colorless liquid with an unpleasant, repulsive odor.

melting point
-14.93 °C
boiling point
169.1 °C
flash point
56 °C
density
1.0766 g cm-3 at 20 °C
pKa value
pK1a = 6.62 at 25 °C

pK2a = 10.28 (in DMSO)
vapor pressure
1.5 hPa at 20 °C
refractive index
nD = 1.5893 at 20 °C
magnetic susceptibility χ
-70.8 × 10-6 cm3 mol-1

 

Spectroscopic data:

SPLASH (mass spectra)
splash10-03di-8900000000-f00b12d067160b203ec9
splash10-03xr-9400000000-963c74e11e0fee28cded
MoNA Mass Bank of North America (mass spectrum)
RMVRSNDYEFQCLF-UHFFFAOYSA-N
SpectraBase (NMR, IR, FTIR, Raman, UV-Vis, MS ... spectra)
5KihVl1Dc7f
NIST IR-Spektrum
Thiophenol
Human Metabolome Database (GC-MS, LC-MS/MS spectra, NMR)
HMDB0033746

Calculated NMR spectrum (Predict Spectra via NMRDB)
1H NMR Spektrum, 13C NMR Spektrum.

 

Percentage and isotopic composition:

Mass-related elemental composition and isotope proportions of the compound Thiophenol - C6H6S - calculated based on molecular mass.

Symbol
Element ENumber x
of atoms ExData of the element
and isotopes *Percentages
of isotopesPercentage of
Ex in formula massC
Carbon6 Ar = 12.011 u
ΣAr = 72.066 u
12C: 12 u [98,94 %]
14C: 14.00324 u [<< 1 %]
13C: 13.00335 u [1,06 %] 
12C: 64.71772 %
14C: trace
13C: 0.69336 %
65.4111 %H
Hydrogen6 Ar = 1.008 u
ΣAr = 6.048 u
3H: 3.01605 u [<< 1 %]
1H: 1.00783 u [99,99 %]
2H: 2.0141 u [0,01 %] 
3H: trace
1H: 5.48895 %
2H: 0.00055 %
5.4895 %S
Sulfur1ΣAr = 32.06 u
32S: 31.97207 u [94,954 %]
34S: 33.96787 u [4,365 %]
35S: 34.96903 u [<< 1 %]
36S: 35.96708 u [0,016 %]
33S: 32.97146 u [0,763 %] 
32S: 27.63107 %
34S: 1.27019 %
35S: trace
36S: 0.00466 %
33S: 0.22203 %
29.0994 %

*) The third column lists the atomic masses or isotope masses of the elements involved and - in square brackets - the natural isotope composition.

 

More calculated data

The molar mass is M = 110.174 grams per mole.

The amount of substance in one kilogram of the substance is n = 9.077 mol.

The amount of substance in one gram of the substance is n = 0.009 mol.

Monoisotopic mass: 110.0190213667 Da - related to 12C61H632S.

 

Fragrance, flavoring agent

Concentration-dependent flavoring agent with a penetrating odor.

EU regulations: See food flavors database Ref.-Nr. 5293 (EU Food Flavourings Database).

FLAVIS
12.080
JECFA
525
FEMA
3616

 

Hazard warnings according to GHS

(General information without guarantee of accuracy and completeness! The information does not replace the chemical safety data sheet or a risk assessment, but rather provides a general overview of the risk posed by the hazardous substance.

Signal word: Danger

GHS hazard statements (H phrases):


H226
Flammable liquid and vapour

H300
Fatal if swallowed

H301
Toxic if swallowed

H310
Fatal in contact with skin

H311
Toxic in contact with skin

H314
Causes severe skin burns and eye damage

H315
Causes skin irritation

H318
Causes serious eye damage

H330
Fatal if inhaled

H400
Very toxic to aquatic life

H410
Very toxic to aquatic life with long lasting effects

Labeling in the EU: See ECHA Substance Infocard 100.003.306.

For toxicology and occupational safety when handling Thiophenol as well as measures to be taken in case of danger, see: Hazardous Substances Information System GESTIS, ZVG-Nr. 023990.

International Chemical Safety Card ICSC (SDS, MSDS): See ICSC: 0463.

 

External Sources

PubChem:ID 7969ChemSpider:ID 7681UNII of the FDA (USA):Unique Ingredient Identifier 7K011JR4T0EPA CompTox Chemicals Dashboard:DTXSID7026811Other CAS RN:1429189-89-8 (also used, outdated or deleted registration numbers)

 

Manufacturers and Sources of Supply

The table below lists producers and suppliers of Thiophenol as a commercial chemical for laboratories, research, industry and production with the corresponding contact details.

 

Literature Sources

[0] - Specialist and research articles in scientific journals via PubMed: Thiophenol.

 

More Chemistry

isotopes

Social Media

Facebook

LinkedIn

Twitter

About ChemLin

home

about

contact, imprint

cookie and privacy policy

terms of use

Last update: 2026-02-01

© 1996 - 2026 ChemLin