1-Ethoxy-4-isocyanatobenzene
Properties
- Molecular formula
- C9H9NO2
- Molar mass
- 163.18 g/mol
- Exact mass
- 163.0633 Da
- Melting point
- 61 °C
- Boiling point
- 110 °C
- logP
- 2.05Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 3
Hazards
Danger
- H302 Harmful if swallowed93.5% of notifiers
- H312 Harmful in contact with skin84.8% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled93.5% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled15.2% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 46 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
32459-62-4SMILES
CCOc1ccc(N=C=O)cc1InChIKey
FMYVTFRADSNGDN-UHFFFAOYSA-NInChI
InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzene, 1-ethoxy-4-isocyanato-
- Isocyanic acid, p-ethoxyphenyl ester
- Phenetole, p-isocyanato-
- p-Ethoxyphenyl isocyanate
- 4-Ethoxyphenyl isocyanate
- 4-Ethoxy-1-isocyanatobenzene
Work with 1-Ethoxy-4-isocyanatobenzene
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-Ethoxy-4-isothiocyanatobenzene3460-49-964 % similar
4-Methoxyphenyl isocyanate5416-93-359 % similar
4-(Benzyloxy)phenyl isocyanate50528-73-958 % similar
p-Phenylene diisocyanate104-49-456 % similar
1,4-Diethoxybenzene122-95-256 % similar
4-Phenoxyphenyl isocyanate59377-19-453 % similar
2-Ethoxyphenyl isocyanate5395-71-151 % similar
2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-350 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds
Same formula
2,6-Diacetylpyridine1129-30-2
1-Phenyl-1,2-propanedione 2-oxime119-51-7
4-Acetamidobenzaldehyde122-85-0
(3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5
2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8
(±)-Indoline-2-carboxylic acid16851-56-2
2,6-Dimethoxybenzonitrile16932-49-3
2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7