2,5-Dichlorophenyl isocyanate

C₇H₃Cl₂NOCAS 5392-82-5188.01 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
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 skin86.7% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction86.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled13.3% of notifiers
H331 Toxic if inhaled86.7% 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

5392-82-5

SMILES

O=C=Nc1cc(Cl)ccc1Cl

InChIKey

PEQMJVGRHNZPAM-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1,4-dichloro-2-isocyanato-
Isocyanic acid, 2,5-dichlorophenyl ester
1,4-Dichloro-2-isocyanatobenzene
NSC 6302

Work with 2,5-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

5-Chloro-2-methylphenyl isocyanate40411-27-664 % similar 2-Chlorophenyl isocyanate3320-83-063 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-363 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-458 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-558 % similar 4-Chloro-2-(trifluoromethyl)phenyl isocyanate16588-69-554 % similar 4-Chlorophenyl isocyanate104-12-153 % similar 2,4,6-Trichlorophenyl isocyanate2505-31-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dichlorophenyl isocyanate102-36-3 Chloroxynil1891-95-8 2,4-Dichlorophenyl isocyanate2612-57-9 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

Elsewhere

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