2,4-Dimethoxyphenyl isocyanate

C₉H₉NO₃CAS 84370-87-6179.17 g/mol

Open in Covalent MOL file

Ether Isocyanate

Properties

Molecular formula: C₉H₉NO₃
Molar mass: 179.17 g/mol
Exact mass: 179.0582 Da
logP: 1.67Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.9% 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 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

84370-87-6

SMILES

COc1ccc(N=C=O)c(OC)c1

InChIKey

WRAZHLRMDRTLOZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-isocyanato-2,4-dimethoxy-
Isocyanic acid, 2,4-dimethoxyphenyl ester
1-Isocyanato-2,4-dimethoxybenzene
2,4-Dimethoxy-1-isocyanatobenzene

Work with 2,4-Dimethoxyphenyl 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

2,4-Dimethoxyphenyl isothiocyanate33904-03-966 % similar 2-Methoxyphenyl isocyanate700-87-862 % similar 4-Methoxyphenyl isocyanate5416-93-356 % similar 3-Methoxyphenyl isocyanate18908-07-156 % similar 2-Isocyanato-1-methoxy-4-methylbenzene59741-04-755 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-554 % similar 1,2,4-Trimethoxybenzene135-77-350 % similar 2,5-Dimethoxyphenyl isothiocyanate40532-06-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 Methyl 2-acetylpyridine-4-carboxylate138715-82-9 (4-(Hydroxyimino)methyl)-2-methylbenzoic acid1437051-93-8 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-8 3′-Nitropropiophenone17408-16-1 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione21715-90-2 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-2 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-7

Elsewhere

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