chempirical

5-Chloro-2-methylphenyl isocyanate

C8H6ClNOCAS 40411-27-6167.59 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
40411-27-6
SMILES
CC1=C(C=C(C=C1)Cl)N=C=O
InChIKey
XEMUTFNBAICJEO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Work with 5-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 diisocyanate584-84-969 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-265 % similar 2,5-Dimethylphenyl isocyanate40397-98-664 % similar 2,5-Dichlorophenyl isocyanate5392-82-564 % similar 5-Fluoro-2-methylphenyl isocyanate67191-93-960 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-559 % similar 2,4-Dichlorophenyl isocyanate2612-57-959 % similar 2-Methylphenyl isocyanate614-68-655 % 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 2-Chloro-6-methylphenyl isocyanate40398-01-4

Elsewhere

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