2-chloro-3-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 291398
• Molecular Formular: C7H6BClO4
• Molecular Mass: 200.38414
• Monoisotopic Mass: 200.00476675
• SMILES: O=C(O)c1cccc(B(O)O)c1Cl
• Canonical SMILES: OB(c1cccc(c1Cl)C(=O)O)O
• InChI: InChI=1S/C7H6BClO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: YYPCOIKUZIKPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 2-chloro-3-(dihydroxyboranyl)benzoic acid
• Synonyms: 3-Borono-2-chlorobenzoic acid

Database IDs

• CAS Number: 1314264-58-8
• MDL Number: MFCD18783132
• PubChem SID: 180676929
• PubChem CID: 53216557

CALCULATED PROPERTIES

• Acid pKa: 2.9804575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8187157
• LogD (pH = 7.4): -1.9741462
• Log P: 1.6737
• Molar Refractivity: 42.6645 cm^3
• Polarizability: 17.879578 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%