Ethyl 3-isocyanatobenzoate

C₁₀H₉NO₃CAS 67531-68-4191.19 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₁₀H₉NO₃
Molar mass: 191.19 g/mol
Exact mass: 191.0582 Da
logP: 1.83Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

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

67531-68-4

SMILES

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

InChIKey

UPXGGIRFDZENRD-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO3/c1-2-14-10(13)8-4-3-5-9(6-8)11-7-12/h3-6H,2H2,1H3

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Names and synonyms

1 names

3-(Ethoxycarbonyl)phenyl isocyanate

Work with Ethyl 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-isocyanatobenzoate41221-47-068 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-367 % similar Ethyl m-chlorobenzoate1128-76-359 % similar Ethyl 3-methylbenzoate120-33-259 % similar Ethyl 3-bromobenzoate24398-88-759 % similar Ethyl 3-fluorobenzoate451-02-559 % similar Ethyl 3-aminobenzoate582-33-257 % similar Ethyl 3-iodobenzoate58313-23-857 % similar

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

Same formula

5-Methoxy-1H-indole-3-carboxylic acid10242-01-0 4-Methoxy-1H-indole-2-carboxylic acid103260-65-7 7-Methoxy-1H-indole-3-carboxylic acid128717-77-1 5-Hydroxyindoleacetic acid1321-73-9 2-Oxindole-6-carboxylic acid methyl ester14192-26-8 (S)-(-)-4-Benzyloxazolidine-2,5-dione14825-82-2 6-Methoxy-1H-indole-2-carboxylic acid16732-73-3 Methyl oxindole-5-carboxylate199328-10-4

Elsewhere

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