Benzene-1,2-dithiol
Properties
- Molecular formula
- C6H6S2
- Molar mass
- 142.23 g/mol
- Exact mass
- 141.9911 Da
- Melting point
- 28.5 °C
- Boiling point
- 238.5 °C
- logP
- 2.26Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H300+H310+H330 Fatal if swallowed, in contact with skin or if inhaled12.5% of notifiers
- H300 Fatal if swallowed12.5% of notifiers
- H302 Harmful if swallowed87.5% of notifiers
- H310 Fatal in contact with skin12.5% of notifiers
- H312 Harmful in contact with skin87.5% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage75% of notifiers
- H319 Causes serious eye irritation25% of notifiers
- H330 Fatal if inhaled12.5% of notifiers
- H332 Harmful if inhaled87.5% of notifiers
- H335 May cause respiratory irritation12.5% of notifiers
- H361 Suspected of damaging fertility or the unborn child12.5% of notifiers
- H400 Very toxic to aquatic life12.5% of notifiers
- H410 Very toxic to aquatic life with long lasting effects12.5% of notifiers
Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
17534-15-5SMILES
Sc1ccccc1SInChIKey
JRNVQLOKVMWBFR-UHFFFAOYSA-NInChI
InChI=1S/C6H6S2/c7-5-3-1-2-4-6(5)8/h1-4,7-8HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 1,2-Benzenedithiol
- o-Benzenedithiol
- Dithiopyrocatechol
- o-Dimercaptobenzene
- 1,2-Dimercaptobenzene
- Phenylene-1,2-dithiol
- NSC 623558
Reactions
Work with Benzene-1,2-dithiol
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
2-Bromothiophenol6320-02-159 % similar
2-Mercaptophenol1121-24-056 % similar
2-Methylbenzenethiol137-06-456 % similar
2-Aminothiophenol137-07-556 % similar
2-Fluorothiophenol2557-78-056 % similar
2-Chlorobenzenethiol6320-03-256 % similar
2-(Trifluoromethyl)benzenethiol13333-97-648 % similar
2-Ethylbenzenethiol4500-58-748 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds