2,5-Dimethylphenyl isocyanate

C₉H₉NOCAS 40397-98-6147.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NO
Molar mass: 147.18 g/mol
Exact mass: 147.0684 Da
logP: 2.27Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed11.1% of notifiers
H302 Harmful if swallowed88.9% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled15.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

40397-98-6

SMILES

Cc1ccc(C)c(N=C=O)c1

InChIKey

SOXVXJQIQVOCAY-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

5 names

Benzene, 2-isocyanato-1,4-dimethyl-
2-Isocyanato-1,4-dimethylbenzene
NSC 152098
1-Isocyanato-2,5-dimethylbenzene
Isocyanato-1,4-dimethylbenzene

Work with 2,5-Dimethylphenyl 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 diisocyanate584-84-968 % similar 2-Fluoro-5-methylphenyl isocyanate190774-50-664 % similar 5-Chloro-2-methylphenyl isocyanate40411-27-664 % similar 5-Fluoro-o-tolyl isocyanate67191-93-964 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-763 % similar 2-Isocyanato-1-methoxy-4-methylbenzene59741-04-760 % similar 2-Methylphenyl isocyanate614-68-658 % similar 3,3′-Dimethylbiphenyl 4,4′-diisocyanate91-97-455 % 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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