p-Tolyl isothiocyanate
Properties
- Molecular formula
- C8H7NS
- Molar mass
- 149.21 g/mol
- Exact mass
- 149.0299 Da
- Melting point
- 25–26 °C
- Boiling point
- 237 °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 swallowed12.8% of notifiers
- H312 Harmful in contact with skin12.8% of notifiers
- H315 Causes skin irritation91.5% of notifiers
- H317 May cause an allergic skin reaction85.1% of notifiers
- H319 Causes serious eye irritation91.5% of notifiers
- H332 Harmful if inhaled12.8% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled85.1% of notifiers
- H335 May cause respiratory irritation91.5% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
622-59-3SMILES
Cc1ccc(N=C=S)cc1InChIKey
ABQKHKWXTUVKGF-UHFFFAOYSA-NInChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzene, 1-isothiocyanato-4-methyl-
- Isothiocyanic acid, p-tolyl ester
- 1-Isothiocyanato-4-methylbenzene
- 4-Methylphenyl isothiocyanate
- p-Methylphenyl isothiocyanate
- 4-Tolyl isothiocyanate
Work with p-Tolyl isothiocyanate
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
Bitoscanate4044-65-971 % similar
3,5-Dimethylphenyl isothiocyanate40046-30-862 % similar
Phenyl isothiocyanate103-72-056 % similar
4-Isothiocyanatobenzenamine15191-25-056 % similar
4-Fluorophenyl isothiocyanate1544-68-956 % similar
4-Bromophenyl isothiocyanate1985-12-256 % similar
4-Iodophenylisothiocyanate2059-76-956 % similar
4-Chlorophenyl isothiocyanate2131-55-756 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.