4-Chlorophenyl isothiocyanate
Properties
- Molecular formula
- C7H4ClNS
- Molar mass
- 169.63 g/mol
- Exact mass
- 168.9753 Da
- Melting point
- 46 °C
- Boiling point
- 249.5 °C
- logP
- 3.07Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed89.6% of notifiers
- H311 Toxic in contact with skin89.6% of notifiers
- H315 Causes skin irritation91.7% of notifiers
- H317 May cause an allergic skin reaction87.5% of notifiers
- H319 Causes serious eye irritation91.7% of notifiers
- H331 Toxic if inhaled91.7% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled89.6% of notifiers
- H335 May cause respiratory irritation91.7% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
2131-55-7SMILES
S=C=Nc1ccc(Cl)cc1InChIKey
MZZVFXMTZTVUFO-UHFFFAOYSA-NInChI
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzene, 1-chloro-4-isothiocyanato-
- Isothiocyanic acid, p-chlorophenyl ester
- 1-Chloro-4-isothiocyanatobenzene
- Sch 20350
- p-Chlorophenyl isothiocyanate
- NSC 20213
Reactions
Work with 4-Chlorophenyl 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
4-Chlorophenyl isocyanate104-12-158 % similar
Phenyl isothiocyanate103-72-056 % similar
4-Isothiocyanatobenzenamine15191-25-056 % similar
4-Fluorophenyl isothiocyanate1544-68-956 % similar
4-Bromophenyl isothiocyanate1985-12-256 % similar
P-Tolyl isothiocyanate622-59-356 % similar
4-Isothiocyanato-N,N-dimethylbenzenamine2131-64-855 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds