3-Chloro-4-methylphenyl isothiocyanate

C₈H₆ClNSCAS 19241-37-3183.65 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
logP: 3.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, 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, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

19241-37-3

SMILES

CC1=C(C=C(C=C1)N=C=S)Cl

InChIKey

PQLHTYDGCDDPNU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3

Weigh it out

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

Work with 3-Chloro-4-methylphenyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Isothiocyanato-1,2-dimethylbenzene19241-17-968 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-968 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-367 % similar 2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-460 % similar 4-Bromo-3-chlorophenyl isothiocyanate32118-33-560 % similar 3-Methylphenyl isothiocyanate621-30-756 % similar Chloro-p-xylene95-72-752 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 (4-Chlorophenylthio)acetonitrile18527-19-0 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 2-Chloro-6-methylphenyl isothiocyanate19241-34-0 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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