3,5-Dichlorophenyl isocyanate

C₇H₃Cl₂NOCAS 34893-92-0188.01 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 swallowed27% of notifiers
H311 Toxic in contact with skin27% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation97.4% of notifiers
H330 Fatal if inhaled73% of notifiers
H331 Toxic if inhaled27% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled73.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 152 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

34893-92-0

SMILES

O=C=Nc1cc(Cl)cc(Cl)c1

InChIKey

XEFUJGURFLOFAN-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)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-5-isocyanato-
1,3-Dichloro-5-isocyanatobenzene
3,5-Dichloro-1-isocyanatobenzene

Work with 3,5-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

3-Chlorophenyl isocyanate2909-38-865 % similar 4-Chlorophenyl isocyanate104-12-160 % similar 2,4,6-Trichlorophenyl isocyanate2505-31-959 % similar 3,5-Dichlorophenyl isothiocyanate6590-93-858 % similar p-Phenylene diisocyanate104-49-452 % similar 1,3-Diisocyanatobenzene123-61-552 % similar 3,5-Dimethylphenyl isocyanate54132-75-152 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-247 % 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 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

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