4-Chlorobenzoyl isothiocyanate
Properties
- Molecular formula
- C8H4ClNOS
- Molar mass
- 197.64 g/mol
- Exact mass
- 196.9702 Da
- logP
- 2.58Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed40% of notifiers
- H302 Harmful if swallowed60% of notifiers
- H312 Harmful in contact with skin60% of notifiers
- H314 Causes severe skin burns and eye damage20% of notifiers
- H315 Causes skin irritation60% of notifiers
- H317 May cause an allergic skin reaction40% of notifiers
- H318 Causes serious eye damage20% of notifiers
- H319 Causes serious eye irritation60% of notifiers
- H332 Harmful if inhaled60% of notifiers
- H335 May cause respiratory irritation60% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, 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, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
16794-67-5SMILES
C1=CC(=CC=C1C(=O)N=C=S)ClInChIKey
OTZBZZNWOAIAEN-UHFFFAOYSA-NInChI
InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Work with 4-Chlorobenzoyl isothiocyanate
Similar compounds
Benzoyl isothiocyanate532-55-863 % similar
4-Nitrobenzoyl isothiocyanate28115-92-654 % similar
4-Chlorophenyl isothiocyanate2131-55-747 % similar
4,4′-Dichlorobenzil3457-46-347 % similar
4,4′-Dichlorobenzophenone90-98-247 % similar
4-Chlorobenzoyl chloride122-01-044 % similar
4-Chlorobenzamide619-56-744 % similar
1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-943 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.