2-Methylphenyl isocyanate
Properties
- Molecular formula
- C8H7NO
- Molar mass
- 133.15 g/mol
- Exact mass
- 133.0528 Da
- Boiling point
- 185 °C
- logP
- 1.96Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed77.1% of notifiers
- H312 Harmful in contact with skin37.6% of notifiers
- H314 Causes severe skin burns and eye damage57.8% of notifiers
- H315 Causes skin irritation42.2% of notifiers
- H318 Causes serious eye damage56.9% of notifiers
- H319 Causes serious eye irritation42.2% of notifiers
- H330 Fatal if inhaled61.5% of notifiers
- H332 Harmful if inhaled37.6% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 109 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+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501
Identifiers
CAS number
614-68-6SMILES
Cc1ccccc1N=C=OInChIKey
VAYMIYBJLRRIFR-UHFFFAOYSA-NInChI
InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzene, 1-isocyanato-2-methyl-
- Isocyanic acid, o-tolyl ester
- 1-Isocyanato-2-methylbenzene
- o-Tolyl isocyanate
- o-Methylphenyl isocyanate
- o-Toluene isocyanate
- 2-Tolyl isocyanate
Work with 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2,3-Dimethylphenyl isocyanate1591-99-769 % similar
2-Bromophenyl isocyanate1592-00-361 % similar
2,6-Dimethylphenyl isocyanate28556-81-261 % similar
Toluene 2,6-diisocyanate91-08-761 % similar
3,3′-Dimethylbiphenyl 4,4′-diisocyanate91-97-460 % similar
1-Iodo-2-isocyanatobenzene128255-31-259 % similar
2-Methylphenyl isothiocyanate614-69-759 % similar
2,5-Dimethylphenyl isocyanate40397-98-658 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.