3-Methylphenyl 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
Hazards
Danger
- H314 Causes severe skin burns and eye damage40.5% of notifiers
- H315 Causes skin irritation59.5% of notifiers
- H317 May cause an allergic skin reaction90.5% of notifiers
- H318 Causes serious eye damage39.2% of notifiers
- H319 Causes serious eye irritation59.5% of notifiers
- H330 Fatal if inhaled97.3% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled63.5% of notifiers
- H335 May cause respiratory irritation98.6% of notifiers
- H400 Very toxic to aquatic life36.5% of notifiers
- H410 Very toxic to aquatic life with long lasting effects36.5% of notifiers
Aggregated from 74 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, P501
Identifiers
CAS number
621-29-4SMILES
Cc1cccc(N=C=O)c1InChIKey
CPPGZWWUPFWALU-UHFFFAOYSA-NInChI
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3Weigh 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
m-Tolylisothiocyanate621-30-763 % 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.