m-Tolylisothiocyanate
Properties
- Molecular formula
- C8H7NS
- Molar mass
- 149.21 g/mol
- Exact mass
- 149.0299 Da
- Melting point
- 239 °C
- Boiling point
- 243 °C
- logP
- 2.73Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed98% of notifiers
- H312 Harmful in contact with skin98% of notifiers
- H314 Causes severe skin burns and eye damage12.2% of notifiers
- H315 Causes skin irritation87.8% of notifiers
- H319 Causes serious eye irritation87.8% of notifiers
- H332 Harmful if inhaled98% of notifiers
- H335 May cause respiratory irritation87.8% of notifiers
Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
621-30-7SMILES
Cc1cccc(N=C=S)c1InChIKey
BDPQUWSFKCFOST-UHFFFAOYSA-NInChI
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 3-Methylphenyl isothiocyanate
- Benzene, 1-isothiocyanato-3-methyl-
- Isothiocyanic acid, m-tolyl ester
- 1-Isothiocyanato-3-methylbenzene
- m-Tolyl isothiocyanate
- m-Methylphenyl isothiocyanate
- 3-Tolyl isothiocyanate
Work with m-Tolylisothiocyanate
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
3,5-Dimethylphenyl isothiocyanate40046-30-864 % similar
3-Methylphenyl isocyanate621-29-463 % similar
Phenyl isothiocyanate103-72-059 % similar
3-Chlorophenyl isothiocyanate2392-68-958 % similar
3-Fluorophenyl isothiocyanate404-72-858 % similar
3-Bromophenyl isothiocyanate2131-59-156 % similar
3-Iodophenylisothiocyanate3125-73-356 % similar
3-Ethylphenyl isothiocyanate19241-20-456 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds