chempirical

3-Methylbenzenethiol

C7H8SCAS 108-40-7124.20 g/mol

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SH
Thiol

Properties

Molecular formula
C7H8S
Molar mass
124.20 g/mol
Exact mass
124.0347 Da
Density
1.044 g/mL (at 20 °C)
Melting point
below −20 °C
Boiling point
195 °C
pKa
6.66 (25 °C)
Flash point
73 °C
logP
2.28Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number
108-40-7
SMILES
Cc1cccc(S)c1
InChIKey
WRXOZRLZDJAYDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

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Names and synonyms

15 names · show all
  • Benzenethiol, 3-methyl-
  • m-Toluenethiol
  • m-Thiocresol
  • m-Tolyl mercaptan
  • m-Methylbenzenethiol
  • m-Methylthiophenol
  • 3-Methylthiophenol
  • m-Mercaptotoluene
  • (3-Methylphenyl)thiol
  • 3-Methylphenyl mercaptan
  • m-Tolylthiol
  • 3-Mercaptotoluene
  • NSC 81219
  • 3-Methylbenzene-1-thiol
  • 3-Thiocresol

Reactions

Work with 3-Methylbenzenethiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

M-Xylene108-38-360 % similar 1,3-Benzenedithiol626-04-060 % similar 3,5-Dimethylbenzenethiol38360-81-555 % similar 3,3'-Dimethylbiphenyl612-75-952 % similar 3-Methoxybenzenethiol15570-12-448 % similar 3-Chlorotoluene108-41-848 % similar 3-Chlorothiophenol2037-31-248 % similar 3-Fluorothiophenol2557-77-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzyl mercaptan100-53-8 Thioanisole100-68-5 4-Methylbenzenethiol106-45-6 2-Methylbenzenethiol137-06-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook