chempirical

3-Chloro-2-methylphenyl isocyanate

C8H6ClNOCAS 40397-90-8167.59 g/mol

Open in Covalent MOL file
ClNO
Aryl halideIsocyanate

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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