1,2-Dichloro-4-isothiocyanatobenzene

C₇H₃Cl₂NSCAS 6590-94-9204.07 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: 178 °C
Boiling point: 134.8–135.9 °C (at 7 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 swallowed12.8% of notifiers
H312 Harmful in contact with skin10.6% of notifiers
H314 Causes severe skin burns and eye damage97.9% of notifiers
H318 Causes serious eye damage85.1% of notifiers
H332 Harmful if inhaled12.8% of notifiers

Aggregated from 47 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+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

6590-94-9

SMILES

S=C=Nc1ccc(Cl)c(Cl)c1

InChIKey

OSBIEFWIIINTNJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 1,2-dichloro-4-isothiocyanato-
Isothiocyanic acid, 3,4-dichlorophenyl ester
3,4-Dichlorophenyl isothiocyanate
NSC 220236
3,4-Dichloro-1-isothiocyanatobenzene

Work with 1,2-Dichloro-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

2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-468 % similar 3-Chloro-4-methylphenyl isothiocyanate19241-37-368 % similar 4-Bromo-3-chlorophenyl isothiocyanate32118-33-568 % similar 3,4-Dichlorophenyl isocyanate102-36-362 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-262 % similar 1-Chloro-4-isothiocyanato-2-nitrobenzene127142-66-957 % similar Bitoscanate4044-65-956 % similar 4-Chlorophenyl isothiocyanate2131-55-755 % 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 2,6-Dichlorophenyl isothiocyanate6590-95-0 2,4-Dichlorophenyl isothiocyanate6590-96-1 2,3-Dichlorophenyl isothiocyanate6590-97-2

Elsewhere

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