2-Chloro-6-methylphenyl isocyanate

C₈H₆ClNOCAS 40398-01-4167.59 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 swallowed90.7% of notifiers
H312 Harmful in contact with skin90.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90.7% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled11.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 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

40398-01-4

SMILES

CC1=C(C(=CC=C1)Cl)N=C=O

InChIKey

FBTQQNYGMICJQZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-Chloro-6-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

2,6-Dimethylphenyl isocyanate28556-81-275 % similar 2,6-Dichlorophenyl isocyanate39920-37-171 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-064 % similar 2-Ethyl-6-methylphenyl isocyanate75746-71-358 % similar 2,4,6-Trichlorophenyl isocyanate2505-31-952 % similar 2-Chlorophenyl isocyanate3320-83-052 % similar 2-Methylphenyl isocyanate614-68-652 % similar 2,3-Dimethylphenyl isocyanate1591-99-751 % 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 3-Chloro-2-methylphenyl isocyanate40397-90-8 5-Chloro-2-methylphenyl isocyanate40411-27-6

Elsewhere

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