2-Isocyanato-1-methoxy-4-methylbenzene

C₉H₉NO₂CAS 59741-04-7163.18 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: 1.97Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin91.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.1% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 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

59741-04-7

SMILES

CC1=CC(=C(C=C1)OC)N=C=O

InChIKey

IDOHLSFNBKNRRJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

1 names

2-Methoxy-5-methylphenyl isocyanate

Work with 2-Isocyanato-1-methoxy-4-methylbenzene

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

2-Methoxy-5-methylphenyl isothiocyanate190774-56-267 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-565 % similar 2,5-Dimethylphenyl isocyanate40397-98-660 % similar 2-Methoxyphenyl isocyanate700-87-860 % similar 2-Fluoro-5-methylphenyl isocyanate190774-50-657 % similar 2,4-Dimethoxyphenyl isocyanate84370-87-655 % similar 3,4-Dimethoxytoluene494-99-552 % similar 2,4-Dimethylanisole6738-23-449 % 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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