3-(Cyclopentyloxy)-4-methoxyphenyl isocyanate

C₁₃H₁₅NO₃CAS 185300-51-0233.27 g/mol

Open in Covalent MOL file

Ether Isocyanate

Properties

Molecular formula: C₁₃H₁₅NO₃
Molar mass: 233.27 g/mol
Exact mass: 233.1052 Da
logP: 2.98Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

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
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

185300-51-0

SMILES

COC1=C(C=C(C=C1)N=C=O)OC2CCCC2

InChIKey

VDXGNTYFJGXXAA-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO3/c1-16-12-7-6-10(14-9-15)8-13(12)17-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3

Weigh it out

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

Names and synonyms

1 names

2-(Cyclopentyloxy)-4-isocyanato-1-methoxybenzene

Work with 3-(Cyclopentyloxy)-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

3-Cyclopentyloxy-4-methoxybenzaldehyde67387-76-254 % similar 2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-349 % similar 3-Methoxyphenyl isocyanate18908-07-145 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-045 % similar Rolipram61413-54-545 % similar 4-Methoxyphenyl isocyanate5416-93-345 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-545 % similar 2-Isocyanato-1-methoxy-4-methylbenzene59741-04-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone101711-78-8 (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone131685-53-5 Mecarbinate15574-49-9 Benzyl 4-oxo-1-piperidinecarboxylate19099-93-5 3-Formyl-pyrrolidine-1-carboxylicacidbenzylester276872-86-7 N-Boc-5-hydroxyindole434958-85-7 Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-3 1-Benzoylpiperidine-4-carboxylic acid5274-99-7

Elsewhere

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