Methyl 3-isocyanatobenzoate

C₉H₇NO₃CAS 41221-47-0177.16 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₉H₇NO₃
Molar mass: 177.16 g/mol
Exact mass: 177.0426 Da
logP: 1.44Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

41221-47-0

SMILES

COC(=O)C1=CC(=CC=C1)N=C=O

InChIKey

WBGWGERFPSYHDT-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3

Weigh it out

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

Work with Methyl 3-isocyanatobenzoate

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

Methyl 3-isothiocyanatobenzoate3125-66-474 % similar Ethyl 3-isocyanatobenzoate67531-68-468 % similar Dimethyl isophthalate1459-93-464 % similar 3-Acetylphenyl isocyanate23138-64-961 % similar m-Chlorobenzoic acid methyl ester2905-65-955 % similar Methyl m-fluorobenzoate455-68-555 % similar Methyl 3-bromobenzoate618-89-355 % similar Methyl m-toluate99-36-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate100275-94-3 5-Carboxyoxindole102359-00-2 N-Methylisatoic anhydride10328-92-4 5-Nitro-2-indanone116530-60-0 N-(Hydroxymethyl)phthalimide118-29-6 2-Nitrocinnamaldehyde1466-88-2 4-Nitrocinnamaldehyde1734-79-8 5-Hydroxyindole-2-carboxylic acid21598-06-1

Elsewhere

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