3-(Methylthio)phenyl isothiocyanate
Properties
- Molecular formula
- C8H7NS2
- Molar mass
- 181.27 g/mol
- Exact mass
- 181.0020 Da
- logP
- 3.14Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H314 Causes severe skin burns and eye damage11.1% of notifiers
- H315 Causes skin irritation88.9% of notifiers
- H319 Causes serious eye irritation88.9% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.9% of notifiers
- H335 May cause respiratory irritation88.9% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501
Identifiers
CAS number
51333-80-3SMILES
CSC1=CC=CC(=C1)N=C=SInChIKey
IHKAGFVCXPFGRP-UHFFFAOYSA-NInChI
InChI=1S/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 3-(Methylthio)phenyl isothiocyanate
Similar compounds
3-(Methylthio)phenyl isocyanate28479-19-867 % similar
m-Tolylisothiocyanate621-30-756 % similar
3-Chlorophenyl isothiocyanate2392-68-953 % similar
3-Fluorophenyl isothiocyanate404-72-853 % similar
3-Bromophenyl isothiocyanate2131-59-151 % similar
3-Iodophenylisothiocyanate3125-73-351 % similar
3-Ethylphenyl isothiocyanate19241-20-451 % similar
N-[3-(Methylthio)phenyl]acetamide2524-78-951 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.