3-Isothiocyanatobenzoic acid

C₈H₅NO₂SCAS 2131-63-7179.19 g/mol

Open in Covalent MOL file

Carboxylic acid Isothiocyanate

Properties

Molecular formula: C₈H₅NO₂S
Molar mass: 179.19 g/mol
Exact mass: 179.0041 Da
Melting point: 165 °C
logP: 2.12Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Identifiers

CAS number

2131-63-7

SMILES

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

InChIKey

PJRBPKOOGLKPFB-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 3-isothiocyanato-
Benzoic acid, m-isothiocyanato-
m-Isothiocyanatobenzoic acid
3-Carboxyphenyl isothiocyanate
NSC 53162

Work with 3-Isothiocyanatobenzoic acid

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-isothiocyanatobenzoate3125-66-459 % similar 3-Acetamidobenzoic acid587-48-456 % similar Isophthalic acid121-91-556 % similar 3-[2-[4-(Dimethylamino)phenyl]diazenyl]benzoic acid20691-84-349 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar 3-Fluorophenyl isothiocyanate404-72-849 % similar 3-Fluorobenzoic acid455-38-949 % similar 3-Chlorobenzoic acid535-80-849 % similar

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

Same formula

3,4-Methylenedioxyphenyl isothiocyanate113504-93-1 4-Isothiocyanatobenzoic acid2131-62-6 6-Benzothiazolecarboxylic acid3622-35-3 Thieno[2,3-B]pyridine-2-carboxylic acid59944-76-2

Elsewhere

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