3-Isothiocyanatobenzonitrile
Properties
- Molecular formula
- C8H4N2S
- Molar mass
- 160.19 g/mol
- Exact mass
- 160.0095 Da
- logP
- 2.29Crippen estimate
- Polar surface area
- 36.1 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed97.7% of notifiers
- H312 Harmful in contact with skin97.7% of notifiers
- H314 Causes severe skin burns and eye damage97.7% of notifiers
- H317 May cause an allergic skin reaction88.6% of notifiers
- H332 Harmful if inhaled97.7% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.6% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501
Identifiers
CAS number
3125-78-8SMILES
N#Cc1cccc(N=C=S)c1InChIKey
UXCYPHCFQAFVFH-UHFFFAOYSA-NInChI
InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzonitrile, 3-isothiocyanato-
- Isothiocyanic acid, m-cyanophenyl ester
- m-Cyanophenyl isothiocyanate
- 3-Cyanophenyl isothiocyanate
Work with 3-Isothiocyanatobenzonitrile
Similar compounds
3-Isocyanatobenzonitrile16413-26-666 % similar
Phenyl isothiocyanate103-72-055 % similar
3-Chlorophenyl isothiocyanate2392-68-955 % similar
3-Fluorophenyl isothiocyanate404-72-855 % similar
Isophthalonitrile626-17-554 % similar
3-Bromophenyl isothiocyanate2131-59-153 % similar
3-Iodophenylisothiocyanate3125-73-353 % similar
m-Tolylisothiocyanate621-30-753 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.