4-Methoxyphenyl isocyanate

C₈H₇NO₂CAS 5416-93-3149.15 g/mol

Open in Covalent MOL file

Ether Isocyanate

Properties

Molecular formula: C₈H₇NO₂
Molar mass: 149.15 g/mol
Exact mass: 149.0477 Da
Melting point: 101 °C
Boiling point: 47.6–47.8 °C (at 9.5 Torr)
logP: 1.66Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed97.9% of notifiers
H312 Harmful in contact with skin87.5% of notifiers
H314 Causes severe skin burns and eye damage85.4% of notifiers
H315 Causes skin irritation14.6% of notifiers
H319 Causes serious eye irritation12.5% of notifiers
H332 Harmful if inhaled97.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14.6% of notifiers
H335 May cause respiratory irritation14.6% of notifiers

Aggregated from 48 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, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

5416-93-3

SMILES

COc1ccc(N=C=O)cc1

InChIKey

FMDGXCSMDZMDHZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

9 names

Benzene, 1-isocyanato-4-methoxy-
Isocyanic acid, p-methoxyphenyl ester
1-Isocyanato-4-methoxybenzene
Anisole, p-isocyanato-
p-Methoxyphenyl isocyanate
p-Anisyl isocyanate
4-Anisyl isocyanate
4-Isocyanatoanisole
NSC 7321

Work with 4-Methoxyphenyl 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

p-Phenylene diisocyanate104-49-463 % similar 4-Methoxyphenyl isothiocyanate2284-20-060 % similar 1-Ethoxy-4-isocyanatobenzene32459-62-459 % similar 4-Phenoxyphenyl isocyanate59377-19-458 % similar 2,4-Dimethoxyphenyl isocyanate84370-87-656 % similar 4-Methylphenyl isocyanate622-58-255 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-155 % similar Tris(p-isocyanatophenyl) monosulfophosphate4151-51-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrostyrene100-13-0 β-Nitrostyrene102-96-5 3-(3-Pyridinyl)-2-propenoic acid1126-74-5 3-Methoxyphenyl isocyanate18908-07-1 trans-3-(3-Pyridyl)acrylic acid19337-97-4 3-Methylbenzo[d]oxazol-2(3H)-one21892-80-8 5,6-Dihydroxyindole3131-52-0 5-Hydroxyoxindole3416-18-0

Elsewhere

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