chempirical

4-Isothiocyanatobenzoic acid

C8H5NO2SCAS 2131-62-6179.19 g/mol

Open in Covalent MOL file
OHONS
Carboxylic acidIsothiocyanate

Properties

Molecular formula
C8H5NO2S
Molar mass
179.19 g/mol
Exact mass
179.0041 Da
Melting point
209–210 °C
logP
2.12Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
2131-62-6
SMILES
O=C(O)c1ccc(N=C=S)cc1
InChIKey
RBEFRYQKJYMLCC-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)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, 4-isothiocyanato-
  • Benzoic acid, p-isothiocyanato-
  • p-Isothiocyanatobenzoic acid
  • 4-Carboxyphenyl isothiocyanate
  • NSC 52064

Work with 4-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

4,4′-(1,2-Diazenediyl)bis[benzoic acid]586-91-460 % similar Terephthalic acid100-21-056 % similar Bitoscanate4044-65-956 % similar Acedoben556-08-151 % similar Ethyl 4-isothiocyanatobenzoate1205-06-750 % similar 4-Azidobenzoic acid6427-66-350 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-250 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-248 % similar

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

Same formula

3,4-Methylenedioxyphenyl isothiocyanate113504-93-1 3-Isothiocyanatobenzoic acid2131-63-7 6-Benzothiazolecarboxylic acid3622-35-3 Thieno[2,3-B]pyridine-2-carboxylic acid59944-76-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook