3-Methylbenzyl isocyanate

C₉H₉NOCAS 61924-25-2147.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NO
Molar mass: 147.18 g/mol
Exact mass: 147.0684 Da
logP: 1.83Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

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

61924-25-2

SMILES

CC1=CC(=CC=C1)CN=C=O

InChIKey

JCUQBSLBFAVVOS-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3

Weigh it out

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

Work with 3-Methylbenzyl 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

m-Xylylene diisocyanate3634-83-172 % similar Benzyl isocyanate3173-56-663 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-163 % similar 3-Methylphenyl isocyanate621-29-453 % similar 3,4-Dichlorobenzyl isocyanate19752-09-153 % similar 1-Ethyl-3-methylbenzene620-14-448 % similar (3-Methylphenyl)acetonitrile2947-60-647 % similar 3-Methylbenzylamine100-81-247 % similar

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

Same formula

5-Methoxyindole1006-94-6 (4-Methoxyphenyl)acetonitrile104-47-2 Indole-4-methanol1074-85-7 1H-Indole-7-methanol1074-87-9 Indole-5-methanol1075-25-8 6-Hydroxymethylindole1075-26-9 3,4-Dihydroisoquinolin-1(2H)-one1196-38-9 2-Methyl-1H-indol-5-ol13314-85-7

Elsewhere

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