3,4-Dichlorobenzyl isocyanate

C₈H₅Cl₂NOCAS 19752-09-1202.03 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₈H₅Cl₂NO
Molar mass: 202.03 g/mol
Exact mass: 200.9748 Da
logP: 2.83Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

19752-09-1

SMILES

C1=CC(=C(C=C1CN=C=O)Cl)Cl

InChIKey

WLNAHQZFPSSVTP-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2

Weigh it out

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

Names and synonyms

1 names

1,2-Dichloro-4-(isocyanatomethyl)benzene

Work with 3,4-Dichlorobenzyl 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

m-Xylylene diisocyanate3634-83-163 % similar 3-Methylbenzyl isocyanate61924-25-253 % similar 3,4-Dichlorophenyl isocyanate102-36-352 % similar 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-350 % similar Benzyl isocyanate3173-56-650 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-150 % similar 3,4-Dichlorobenzyl chloride102-47-647 % similar 4-Methoxybenzyl isocyanate56651-60-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Dichlorophenoxyacetonitrile103140-12-1 2,4-Dichlorophenoxyacetonitrile3956-63-6 5,6-Dichloroindolin-2-one71293-59-9

Elsewhere

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