4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid

• ChemBase ID: 90175
• Molecular Formular: C8H8BClO5
• Molecular Mass: 230.41012
• Monoisotopic Mass: 230.01533144
• SMILES: B(c1cc(c(cc1Cl)OC)C(=O)O)(O)O
• Canonical SMILES: COc1cc(Cl)c(cc1C(=O)O)B(O)O
• InChI: InChI=1S/C8H8BClO5/c1-15-7-3-6(10)5(9(13)14)2-4(7)8(11)12/h2-3,13-14H,1H3,(H,11,12)
• InChIKey: PTFZFTUJDUZSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-chloro-5-(dihydroxyboranyl)-2-methoxybenzoic acid
• Synonyms: 5-Borono-4-chloro-2-methoxybenzoic acid; 5-Carboxy-2-chloro-4-methoxybenzeneboronic acid; 5-Borono-4-chloro-2-methoxybenzoic acid

Database IDs

• CAS Number: 957066-09-0
• MDL Number: MFCD09878319
• PubChem SID: 162077015
• PubChem CID: 44119596

CALCULATED PROPERTIES

• Acid pKa: 3.6302226
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44833547
• LogD (pH = 7.4): -2.031661
• Log P: 1.421
• Molar Refractivity: 49.1277 cm^3
• Polarizability: 20.431686 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%