chempirical

3-Methylphenyl isocyanate

C8H7NOCAS 621-29-4133.15 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
Density
1.063 g/mL (at 20 °C)
Boiling point
187.2–187.4 °C
logP
1.96Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
621-29-4
SMILES
Cc1cccc(N=C=O)c1
InChIKey
CPPGZWWUPFWALU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-isocyanato-3-methyl-
  • Isocyanic acid, m-tolyl ester
  • 1-Isocyanato-3-methylbenzene
  • m-Methylphenyl isocyanate
  • m-Isocyanatotoluene
  • 3-Tolyl isocyanate
  • m-Tolyl isocyanate

Work with 3-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diisocyanatobenzene123-61-568 % similar 3,5-Dimethylphenyl isocyanate54132-75-167 % similar 3-Methylphenyl isothiocyanate621-30-763 % similar Phenyl isocyanate103-71-962 % similar 4-Methylphenyl isocyanate622-58-261 % similar 3-Chlorophenyl isocyanate2909-38-857 % similar 3-Fluorophenyl isocyanate404-71-757 % similar 3-Bromophenyl isocyanate23138-55-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(+)-Mandelonitrile10020-96-9 5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1 Benzyl isocyanate3173-56-6

Elsewhere

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