Thiophenol
Properties
- Molecular formula
- C6H6S
- Molar mass
- 110.17 g/mol
- Exact mass
- 110.0190 Da
- Density
- 1.0728 g/mL (at 25 °C)
- Melting point
- −14.9 °C
- Boiling point
- 168.3 °C
- pKa
- 6.62
- Flash point
- 50 °C (closed cup)
- Water solubility
- 835 mg/L (25 °C)
- logP
- 1.98Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor99.8% of notifiers
- H300 Fatal if swallowed86.2% of notifiers
- H301 Toxic if swallowed13.8% of notifiers
- H310 Fatal in contact with skin22.2% of notifiers
- H311 Toxic in contact with skin77.8% of notifiers
- H314 Causes severe skin burns and eye damage14.3% of notifiers
- H315 Causes skin irritation83.1% of notifiers
- H318 Causes serious eye damage84.9% of notifiers
- H330 Fatal if inhaled> 99.9% of notifiers
- H400 Very toxic to aquatic life81% of notifiers
- H410 Very toxic to aquatic life with long lasting effects81% of notifiers
Aggregated from 1,653 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
108-98-5SMILES
Sc1ccccc1InChIKey
RMVRSNDYEFQCLF-UHFFFAOYSA-NInChI
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Benzenethiol
- Phenol, thio-
- Phenyl mercaptan
- Mercaptobenzene
- Phenylthiol
- NSC 6953
- Phenyl hydrosulfide
Reactions
Work with Thiophenol
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
1,4-Benzenedithiol624-39-562 % similar
1,3-Benzenedithiol626-04-056 % similar
3-Methylbenzenethiol108-40-748 % similar
2-Mercaptopyridine2637-34-545 % similar
2-Mercaptopyridine73018-10-745 % similar
3-Chlorothiophenol2037-31-243 % similar
3-Fluorothiophenol2557-77-943 % similar
2-Naphthalenethiol91-60-143 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds