4-Methylbenzenethiol
Properties
- Molecular formula
- C7H8S
- Molar mass
- 124.20 g/mol
- Exact mass
- 124.0347 Da
- Density
- 1.2475 g/mL (at 55 °C)
- Melting point
- 43–44 °C
- Boiling point
- 195 °C
- pKa
- 6.82 (25 °C)
- Flash point
- 68 °C
- logP
- 2.28Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowed25% of notifiers
- H302 Harmful if swallowed62.5% of notifiers
- H311 Toxic in contact with skin25% of notifiers
- H312 Harmful in contact with skin62.5% of notifiers
- H315 Causes skin irritation56.2% of notifiers
- H318 Causes serious eye damage25% of notifiers
- H319 Causes serious eye irritation62.5% of notifiers
- H330 Fatal if inhaled18.8% of notifiers
- H331 Toxic if inhaled12.5% of notifiers
- H332 Harmful if inhaled56.2% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
106-45-6SMILES
Cc1ccc(S)cc1InChIKey
WLHCBQAPPJAULW-UHFFFAOYSA-NInChI
InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
22 names · show all
- Benzenethiol, 4-methyl-
- p-Toluenethiol
- p-Thiocresol
- p-Tolyl mercaptan
- 4-Methylphenyl mercaptan
- 4-Toluenethiol
- p-Methylbenzenethiol
- 4-Thiocresol
- p-Tolylthiol
- p-Thiolcresol
- 1-Mercapto-4-methylbenzene
- p-Methylphenyl mercaptan
- p-Mercaptotoluene
- 4-Methyl-1-thiophenol
- 4-Methylphenylthiol
- 4-Mercaptotoluene
- p-Methylphenylthiol
- 4-Methylthiophenol
- p-Methylthiophenol
- NSC 2227
- NSC 229565
- p-Methylbenzenthiol
Work with 4-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
P-Xylene106-42-360 % similar
1,4-Benzenedithiol624-39-560 % similar
3,5-Dimethylbenzenethiol38360-81-550 % similar
Di-p-tolyl613-33-250 % similar
p-Tolyl disulfide103-19-545 % similar
4-Methylpyridine108-89-445 % similar
1,2-Bis(4-methylphenyl)ethane538-39-645 % similar
Toluene108-88-344 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds