2-Chloro-1-fluoro-4-isothiocyanatobenzene

C₇H₃ClFNSCAS 137724-66-4187.62 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃ClFNS
Molar mass: 187.62 g/mol
Exact mass: 186.9659 Da
logP: 3.21Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H330 Fatal if inhaled16.7% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

137724-66-4

SMILES

C1=CC(=C(C=C1N=C=S)Cl)F

InChIKey

BUVRIIKIGKFOKD-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Chloro-4-fluorophenyl isothiocyanate

Work with 2-Chloro-1-fluoro-4-isothiocyanatobenzene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Difluorophenyl isothiocyanate113028-75-468 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-968 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-467 % similar 3-Chloro-4-methylphenyl isothiocyanate19241-37-360 % similar 4-Bromo-3-chlorophenyl isothiocyanate32118-33-560 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-255 % similar 3-Fluorophenyl isothiocyanate404-72-853 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-6-fluorobenzothiazole399-74-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook