chempirical

2-Methylbenzenethiol

C7H8SCAS 137-06-4124.20 g/mol

Open in Covalent MOL file
HS
Thiol

Properties

Molecular formula
C7H8S
Molar mass
124.20 g/mol
Exact mass
124.0347 Da
Density
1.041 g/mL (at 20 °C)
Melting point
15 °C
Boiling point
195 °C
pKa
6.64 (26 °C)
Flash point
64 °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)

Aggregated from 1,454 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
137-06-4
SMILES
Cc1ccccc1S
InChIKey
LXUNZSDDXMPKLP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

15 names · show all
  • Benzenethiol, 2-methyl-
  • o-Toluenethiol
  • o-Thiocresol
  • o-Methylbenzenethiol
  • o-Methylthiophenol
  • 2-Methylthiophenol
  • o-Mercaptotoluene
  • 2-Toluenethiol
  • o-Tolyl mercaptan
  • 2-Methylphenylthiol
  • o-Tolylthiol
  • NSC 80655
  • 2-Methylbenzothiol
  • 2-Methylbenzene-1-thiol
  • 2-Thiocresol

Work with 2-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

Benzene-1,2-dithiol17534-15-556 % similar O-Xylene95-47-656 % similar 2,6-Dimethylbenzenethiol118-72-950 % similar 2-Iodotoluene615-37-250 % similar 2,4-Dimethylbenzenethiol13616-82-548 % similar 2,5-Dimethylbenzenethiol4001-61-048 % similar 2-Iodo-1,3-dimethylbenzene608-28-645 % similar 2-Bromothiophenol6320-02-143 % 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 3-Methylbenzenethiol108-40-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook