Ethyl 4-isothiocyanatobenzoate

C₁₀H₉NO₂SCAS 1205-06-7207.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₉NO₂S
Molar mass: 207.25 g/mol
Exact mass: 207.0354 Da
Melting point: 98 °C
Boiling point: 123–127 °C (at 0.1 Torr)
logP: 2.60Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

1205-06-7

SMILES

CCOC(=O)c1ccc(N=C=S)cc1

InChIKey

MLOJHUCMCKBDLV-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3

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

Names and synonyms

7 names

Benzoic acid, 4-isothiocyanato-, ethyl ester
Benzoic acid, p-isothiocyanato-, ethyl ester
4-Carbethoxyphenyl isothiocyanate
4-(Ethoxycarbonyl)phenyl isothiocyanate
p-Carbethoxyphenyl isothiocyanate
NSC 294821
4-Isothiocyanatobenzoic acid ethyl ester

Work with Ethyl 4-isothiocyanatobenzoate

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

Same formula

1-(Phenylsulfonyl)-1H-pyrrole16851-82-4

Elsewhere

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