3-Chloro-2-methylphenyl isocyanate

C₈H₆ClNOCAS 40397-90-8167.59 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₈H₆ClNO
Molar mass: 167.59 g/mol
Exact mass: 167.0138 Da
logP: 2.62Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed91.3% of notifiers
H312 Harmful in contact with skin91.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled15.2% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

40397-90-8

SMILES

CC1=C(C=CC=C1Cl)N=C=O

InChIKey

NGQMCUWZGVMILT-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

1-Chloro-3-isocyanato-2-methylbenzene

Work with 3-Chloro-2-methylphenyl 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

Toluene 2,6-diisocyanate91-08-775 % similar 2-Chlorophenyl isocyanate3320-83-067 % similar 2,3-Dimethylphenyl isocyanate1591-99-766 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-164 % similar 2,3-Dichlorophenyl isocyanate41195-90-863 % similar 2,6-Dichlorophenyl isocyanate39920-37-155 % similar 1,5-Naphthalene diisocyanate3173-72-652 % similar 2-Methylphenyl isocyanate614-68-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-methoxybenzonitrile102151-33-7 5-Chlorooxindole17630-75-0 5-Chloro-2-methylbenzoxazole19219-99-9 4-Chloro-1,3-dihydro-2H-indol-2-one20870-77-3 3-Chloro-4-methylphenyl isocyanate28479-22-3 2-(4-Chlorophenoxy)acetonitrile3598-13-8 2-Chloro-6-methylphenyl isocyanate40398-01-4 5-Chloro-2-methylphenyl isocyanate40411-27-6

Elsewhere

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