3-Chloro-4-methylphenyl isocyanate

C₈H₆ClNOCAS 28479-22-3167.59 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 swallowed85.1% of notifiers
H312 Harmful in contact with skin85.1% of notifiers
H314 Causes severe skin burns and eye damage14.9% of notifiers
H315 Causes skin irritation85.1% of notifiers
H319 Causes serious eye irritation85.1% of notifiers
H332 Harmful if inhaled83% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled95.7% of notifiers
H335 May cause respiratory irritation91.5% of notifiers

Aggregated from 47 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, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

28479-22-3

SMILES

Cc1ccc(N=C=O)cc1Cl

InChIKey

UKTKKMZDESVUEE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

7 names

Benzene, 2-chloro-4-isocyanato-1-methyl-
Isocyanic acid, 3-chloro-p-tolyl ester
2-Chloro-4-isocyanato-1-methylbenzene
3-Chloro-p-tolyl isocyanate
3-Chloro-4-tolyl isocyanate
1-Chloro-5-isocyanato-2-methylbenzene
p-Methyl-m-chlorophenyl isocyanate

Work with 3-Chloro-4-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

3,4-Dichlorophenyl isocyanate102-36-367 % similar 3-Chloro-4-methylphenyl isothiocyanate19241-37-367 % similar Toluene diisocyanate584-84-966 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-262 % similar 3-Chloro-4-fluorophenyl isocyanate50529-33-459 % similar 3-Methylphenyl isocyanate621-29-455 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-754 % similar Chloro-p-xylene95-72-753 % 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 2-(4-Chlorophenoxy)acetonitrile3598-13-8 3-Chloro-2-methylphenyl isocyanate40397-90-8 2-Chloro-6-methylphenyl isocyanate40398-01-4 5-Chloro-2-methylphenyl isocyanate40411-27-6

Elsewhere

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