2,4-Dichlorophenyl isocyanate

C₇H₃Cl₂NOCAS 2612-57-9188.01 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₃Cl₂NO
Molar mass: 188.01 g/mol
Exact mass: 186.9592 Da
Melting point: 61 °C
logP: 2.96Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed97.8% of notifiers
H311 Toxic in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction88.9% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H331 Toxic if inhaled88.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

2612-57-9

SMILES

O=C=Nc1ccc(Cl)cc1Cl

InChIKey

OLBJNSPBWLCTOT-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO/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

3 names

Benzene, 2,4-dichloro-1-isocyanato-
Isocyanic acid, 2,4-dichlorophenyl ester
2,4-Dichloro-1-isocyanatobenzene

Work with 2,4-Dichlorophenyl isocyanate

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 isocyanate3320-83-063 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-163 % similar 5-Chloro-2-methylphenyl isocyanate40411-27-659 % similar 4-Chloro-2-(trifluoromethyl)phenyl isocyanate16588-69-558 % similar 2,4,6-Trichlorophenyl isocyanate2505-31-958 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-554 % similar 4-Chlorophenyl isocyanate104-12-153 % similar 3-Chlorophenyl isocyanate2909-38-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dichlorophenyl isocyanate102-36-3 Chloroxynil1891-95-8 3,5-Dichlorophenyl isocyanate34893-92-0 2,5-Dichlorobenzooxazole3621-81-6 2,6-Dichlorobenzoxazole3621-82-7 2,6-Dichlorophenyl isocyanate39920-37-1 2,3-Dichlorophenyl isocyanate41195-90-8 2,5-Dichlorophenyl isocyanate5392-82-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook