3,4-Dichlorophenyl isocyanate

C₇H₃Cl₂NOCAS 102-36-3188.01 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: 43 °C
Boiling point: 113 °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 swallowed100% of notifiers
H315 Causes skin irritation90.7% of notifiers
H317 May cause an allergic skin reaction83.3% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled90.7% of notifiers
H335 May cause respiratory irritation98.1% of notifiers

Aggregated from 54 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+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

102-36-3

SMILES

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

InChIKey

MFUVCHZWGSJKEQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO/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

6 names

Benzene, 1,2-dichloro-4-isocyanato-
Isocyanic acid, 3,4-dichlorophenyl ester
1,2-Dichloro-4-isocyanatobenzene
NSC 76605
3,4-Dichloroisocyanatobenzene
3,4-Dichlorobenzene isocyanate

Work with 3,4-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chloro-4-methylphenyl isocyanate28479-22-367 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-467 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-962 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-661 % similar p-Phenylene diisocyanate104-49-458 % similar 1,3-Diisocyanatobenzene123-61-558 % similar 1-Chloro-4-isocyanato-2-nitrobenzene40397-96-457 % similar 4-Chlorophenyl isocyanate104-12-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 2,5-Dichlorophenyl isocyanate5392-82-5

Elsewhere

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