chempirical

Benazolin

C9H6ClNO3SCAS 3813-05-6243.66 g/mol

Open in Covalent MOL file
OHONOSCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H6ClNO3S
Molar mass
243.66 g/mol
Exact mass
242.9757 Da
Melting point
193 °C
logP
1.80Crippen estimate
Polar surface area
59.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
3813-05-6
SMILES
O=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChIKey
HYJSGOXICXYZGS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)

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Names and synonyms

14 names · show all
  • 3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-
  • 3-Benzothiazolineacetic acid, 4-chloro-2-oxo-
  • 4-Chloro-2-oxo-3(2H)-benzothiazoleacetic acid
  • RD 7693
  • Cornox CWK
  • 4-Chloro-2-oxobenzothiazolin-3-ylacetic acid
  • Eunasin
  • Ley-cornox
  • Benazoline
  • Cresopur
  • Benazolin (pesticide)
  • Benzar
  • NSC 521058
  • 2-(4-Chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

Work with Benazolin

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

Benazolin-ethyl25059-80-761 % similar 2,6-Dichlorophenylacetic acid6575-24-245 % similar (2-Chlorophenyl)acetic acid2444-36-243 % similar 3,5-Dichloro-4-oxo-1(4H)-pyridineacetic acid56187-37-241 % similar 3-Chloro-2-fluorobenzeneacetic acid261762-96-340 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-740 % similar N-(Carboxymethyl)acridone38609-97-140 % similar 3,4-Dichlorophenylacetic acid5807-30-739 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook