5-(dihydroxyboranyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 75512
• Molecular Formular: C8H7BO6
• Molecular Mass: 209.94858
• Monoisotopic Mass: 210.03356834
• SMILES: B(c1cc(cc(c1)C(=O)O)C(=O)O)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)C(=O)O)C(=O)O)O
• InChI: InChI=1S/C8H7BO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,14-15H,(H,10,11)(H,12,13)
• InChIKey: LCDXMCXNZRXUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)benzene-1,3-dicarboxylic acid
• Synonyms: 3,5-DICARBOXYBENZENEBORONIC ACID; 5-Boronoisophthalic acid; 3,5-Dicarboxybenzeneboronic acid 98%

Database IDs

• CAS Number: 881302-73-4
• MDL Number: MFCD06203347
• PubChem SID: 162040430
• PubChem CID: 44118570

CALCULATED PROPERTIES

• Acid pKa: 3.4361799
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.641407
• LogD (pH = 7.4): -5.9061027
• Log P: 0.6716
• Molar Refractivity: 45.1159 cm^3
• Polarizability: 18.36868 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%