chempirical

2-Chloro-6-methylphenyl isocyanate

C8H6ClNOCAS 40398-01-4167.59 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
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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