4-Methoxybenzyl isocyanate

C₉H₉NO₂CAS 56651-60-6163.18 g/mol

Open in Covalent MOL file

Ether Isocyanate

Properties

Molecular formula: C₉H₉NO₂
Molar mass: 163.18 g/mol
Exact mass: 163.0633 Da
logP: 1.53Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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 43 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

56651-60-6

SMILES

COC1=CC=C(C=C1)CN=C=O

InChIKey

QRBHVARIMDDOOV-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

Isocyanic acid, p-methoxybenzyl-

Work with 4-Methoxybenzyl 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

4-Methoxybenzyl isothiocyanate3694-57-364 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-159 % similar Benzyl isocyanate3173-56-655 % similar 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-355 % similar 4-Methoxyphenyl isocyanate5416-93-355 % similar Bis(4-methoxybenzyl)amine17061-62-050 % similar m-Xylylene diisocyanate3634-83-148 % similar N-Methyl-4-methoxybenzylamine702-24-947 % 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

Elsewhere

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