2,4-Dichlorophenyl isothiocyanate

C₇H₃Cl₂NSCAS 6590-96-1204.07 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: 58–59 °C
Boiling point: 139–142 °C (at 13 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 swallowed14.9% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H314 Causes severe skin burns and eye damage97.9% of notifiers
H317 May cause an allergic skin reaction89.4% of notifiers
H318 Causes serious eye damage87.2% of notifiers
H332 Harmful if inhaled14.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled89.4% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, P501

Identifiers

CAS number

6590-96-1

SMILES

S=C=Nc1ccc(Cl)cc1Cl

InChIKey

WVBNZZHGECFCSH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 2,4-dichloro-1-isothiocyanato-
Isothiocyanic acid, 2,4-dichlorophenyl ester
2,4-Dichloro-1-isothiocyanatobenzene
AF 100
AF 100 (antifouling agent)

Work with 2,4-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

4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-964 % similar 2-Chlorophenyl isothiocyanate2740-81-063 % similar 2,4-Dichlorophenyl isocyanate2612-57-963 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-060 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-259 % similar 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-658 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-258 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-255 % 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 2,6-Dichlorophenyl isothiocyanate6590-95-0 2,3-Dichlorophenyl isothiocyanate6590-97-2

Elsewhere

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