4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
Properties
- Molecular formula
- C9H3F3N2S
- Molar mass
- 228.19 g/mol
- Exact mass
- 227.9969 Da
- logP
- 3.31Crippen estimate
- Polar surface area
- 36.1 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Danger
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin28.6% of notifiers
- H315 Causes skin irritation28.6% of notifiers
- H317 May cause an allergic skin reaction71.4% of notifiers
- H319 Causes serious eye irritation28.6% of notifiers
- H332 Harmful if inhaled28.6% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14.3% of notifiers
- H335 May cause respiratory irritation28.6% of notifiers
- H341 Suspected of causing genetic defects14.3% of notifiers
- H400 Very toxic to aquatic life14.3% of notifiers
- H410 Very toxic to aquatic life with long lasting effects14.3% of notifiers
Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, P501
Identifiers
CAS number
143782-23-4SMILES
N#Cc1ccc(N=C=S)cc1C(F)(F)FInChIKey
TYXKOMAQTWRDCR-UHFFFAOYSA-NInChI
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-
- 4-Cyano-3-trifluoromethylphenylisothiocyanate
- 4-Isothiocyanato-2-trifluoromethylbenzonitrile
- 4-Thioisocyanato-2-(trifluoromethyl)benzonitrile
Work with 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
Similar compounds
1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-260 % similar
5-Isothiocyanato-3-(trifluoromethyl)picolinonitrile951753-87-058 % similar
2,4-Bis(trifluoromethyl)benzonitrile177952-38-455 % similar
4-Fluoro-2-trifluoromethylbenzonitrile194853-86-654 % similar
4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-354 % similar
4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-953 % similar
4-Bromo-2-(trifluoromethyl)benzonitrile191165-13-653 % similar
4-Chloro-2-(trifluoromethyl)benzonitrile320-41-253 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.