Methyl 3-isothiocyanatobenzoate

C₉H₇NO₂SCAS 3125-66-4193.22 g/mol

Open in Covalent MOL file

Ester Isothiocyanate

Properties

Molecular formula: C₉H₇NO₂S
Molar mass: 193.22 g/mol
Exact mass: 193.0197 Da
logP: 2.21Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

3125-66-4

SMILES

COC(=O)c1cccc(N=C=S)c1

InChIKey

NQXFZEJJHPUMMF-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)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, 3-isothiocyanato-, methyl ester
Benzoic acid, m-isothiocyanato-, methyl ester
3-Methoxycarbonylphenylisothiocyanate
3-Isothiocyanatobenzoic acid methyl ester

Work with Methyl 3-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 isophthalate1459-93-460 % similar 3-Isothiocyanatobenzoic acid2131-63-759 % similar m-Chlorobenzoic acid methyl ester2905-65-953 % similar Methyl m-fluorobenzoate455-68-553 % similar Methyl 3-bromobenzoate618-89-353 % similar Methyl m-toluate99-36-553 % similar Methyl 3-hydroxybenzoate19438-10-951 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-251 % similar

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

Same formula

6-Acetyl-2(3H)-benzothiazolone133044-44-7 Methyl 2-isothiocyanatobenzoate16024-82-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook