chempirical

3-Chloro-4-methylphenyl isocyanate

C8H6ClNOCAS 28479-22-3167.59 g/mol

Open in Covalent MOL file
NOCl
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

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 Toluene diisocyanate584-84-966 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-262 % similar 3-Methylphenyl isocyanate621-29-455 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-754 % similar Chloro-P-xylene95-72-753 % similar 2,5-Dimethylphenyl isocyanate40397-98-651 % similar P-Phenylene diisocyanate104-49-450 % 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 2-(3-Chlorophenoxy)acetonitrile43111-32-6 5-Chloro-2-methoxybenzonitrile55877-79-7 6-Chlorooxindole56341-37-8

Elsewhere

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