4-(1,3-benzothiazol-2-yl)benzoyl chloride

• ChemBase ID: 28642
• Molecular Formular: C14H8ClNOS
• Molecular Mass: 273.73742
• Monoisotopic Mass: 273.00151256
• SMILES: c1(nc2c(s1)cccc2)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H8ClNOS/c15-13(17)9-5-7-10(8-6-9)14-16-11-3-1-2-4-12(11)18-14/h1-8H
• InChIKey: JPCXZSYVPLLPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)benzoyl chloride
• Synonyms: 4-(1,3-Benzothiazol-2-yl)benzoyl chloride

Database IDs

• MDL Number: MFCD09972073
• PubChem SID: 160991949
• PubChem CID: 20556608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3290334
• LogD (pH = 7.4): 4.329153
• Log P: 4.3291545
• Molar Refractivity: 83.345 cm^3
• Polarizability: 29.641691 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false