Methyl 3-isocyanatobenzoate
Properties
- Molecular formula
- C9H7NO3
- Molar mass
- 177.16 g/mol
- Exact mass
- 177.0426 Da
- logP
- 1.44Crippen estimate
- Polar surface area
- 55.7 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed11.4% of notifiers
- H315 Causes skin irritation11.4% of notifiers
- H319 Causes serious eye irritation11.4% of notifiers
- H332 Harmful if inhaled11.4% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
- H335 May cause respiratory irritation11.4% of notifiers
Aggregated from 44 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, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
41221-47-0SMILES
COC(=O)C1=CC(=CC=C1)N=C=OInChIKey
WBGWGERFPSYHDT-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Methyl 3-isocyanatobenzoate
Similar compounds
Methyl 3-isothiocyanatobenzoate3125-66-474 % similar
Ethyl 3-isocyanatobenzoate67531-68-468 % similar
Dimethyl isophthalate1459-93-464 % similar
3-Acetylphenyl isocyanate23138-64-961 % similar
m-Chlorobenzoic acid methyl ester2905-65-955 % similar
Methyl m-fluorobenzoate455-68-555 % similar
Methyl 3-bromobenzoate618-89-355 % similar
Methyl m-toluate99-36-555 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.