2,6-Dichlorophenyl isothiocyanate

C₇H₃Cl₂NSCAS 6590-95-0204.07 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃Cl₂NS
Molar mass: 204.07 g/mol
Exact mass: 202.9363 Da
Melting point: 42–43 °C
Boiling point: 128–133 °C (at 2 Torr)
logP: 3.73Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

6590-95-0

SMILES

S=C=Nc1c(Cl)cccc1Cl

InChIKey

SUCGVQHNGIQXGD-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1,3-dichloro-2-isothiocyanato-
Isothiocyanic acid, 2,6-dichlorophenyl ester
1,3-Dichloro-2-isothiocyanatobenzene

Work with 2,6-Dichlorophenyl 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-Chloro-6-methylphenyl isothiocyanate19241-34-071 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-269 % similar 2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-563 % similar 2-Chlorophenyl isothiocyanate2740-81-063 % similar 2,6-Dichlorophenyl isocyanate39920-37-156 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-155 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-854 % similar 2,6-Difluorophenyl isothiocyanate207974-17-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dichlorophenyl isothiocyanate3386-42-3 2,6-Dichlorobenzothiazole3622-23-9 3,5-Dichlorophenyl isothiocyanate6590-93-8 1,2-Dichloro-4-isothiocyanatobenzene6590-94-9 2,4-Dichlorophenyl isothiocyanate6590-96-1 2,3-Dichlorophenyl isothiocyanate6590-97-2

Elsewhere

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