3-Chloro-o-tolyl isothiocyanate

C₈H₆ClNSCAS 19241-35-1183.65 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
Boiling point: 99 °C (at NaN Torr)
logP: 3.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

19241-35-1

SMILES

Cc1c(Cl)cccc1N=C=S

InChIKey

ZXEZATIRZLJXFU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-chloro-3-isothiocyanato-2-methyl-
Isothiocyanic acid, 3-chloro-o-tolyl ester
Toluene, 2-chloro-6-isothiocyanato-
3-Chloro-2-methylphenyl isothiocyanate
NSC 134676
1-Chloro-3-isothiocyanato-2-methylbenzene

Work with 3-Chloro-o-tolyl 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

2-Chlorophenyl isothiocyanate2740-81-067 % similar 2,3-Dimethylphenyl isothiocyanate1539-20-466 % similar 3-Chloro-2-methylphenyl isocyanate40397-90-864 % similar 2,3-Dichlorophenyl isothiocyanate6590-97-263 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-055 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-053 % similar 2-Methylphenyl isothiocyanate614-69-752 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-351 % 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 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 3-Chloro-4-methylphenyl isothiocyanate19241-37-3 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-9 2-Chloro-6-methylbenzothiazole3507-26-4

Elsewhere

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