Methyl 2-isothiocyanatobenzoate

C₉H₇NO₂SCAS 16024-82-1193.22 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₉H₇NO₂S
Molar mass: 193.22 g/mol
Exact mass: 193.0197 Da
Boiling point: 100–102 °C (at 0.35 Torr)
logP: 2.21Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

16024-82-1

SMILES

COC(=O)c1ccccc1N=C=S

InChIKey

UNXVHBOJSCWVCD-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 2-isothiocyanato-, methyl ester
Benzoic acid, o-isothiocyanato-, methyl ester
2-(Methoxycarbonyl)phenyl isothiocyanate
2-Isothiocyanato-benzoic acid methyl ester

Work with Methyl 2-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

Similar compounds

Dimethyl phthalate131-11-358 % similar Methyl 2-bromobenzoate610-94-650 % similar Methyl o-cyanobenzoate6587-24-250 % similar Methyl 2-methylbenzoate89-71-450 % similar Methyl salicylate119-36-849 % similar Methyl anthranilate134-20-349 % similar Methyl 2-fluorobenzoate394-35-449 % similar Methyl thiosalicylate4892-02-849 % similar

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

Same formula

6-Acetyl-2(3H)-benzothiazolone133044-44-7 Methyl 3-isothiocyanatobenzoate3125-66-4

Elsewhere

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