2-(1,3-benzothiazol-2-yl)benzoic acid

• ChemBase ID: 36178
• Molecular Formular: C14H9NO2S
• Molecular Mass: 255.29176
• Monoisotopic Mass: 255.03539953
• SMILES: c1(nc2c(s1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H9NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
• InChIKey: IUHKJRBEJIXPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)benzoic acid
• Synonyms: 2-(1,3-Benzothiazol-2-yl)benzoic acid; 2-Benzothiazol-2-yl-benzoic acid

Database IDs

• CAS Number: 6340-29-0
• MDL Number: MFCD01318419
• PubChem SID: 160999485
• PubChem CID: 242620

CALCULATED PROPERTIES

• Acid pKa: 3.2589116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5422186
• LogD (pH = 7.4): 0.3549515
• Log P: 3.5574453
• Molar Refractivity: 79.4865 cm^3
• Polarizability: 28.234295 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.117

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%