4-(dihydroxyboranyl)-2-methoxybenzoic acid

• ChemBase ID: 32812
• Molecular Formular: C8H9BO5
• Molecular Mass: 195.96506
• Monoisotopic Mass: 196.05430379
• SMILES: c1(cc(c(cc1)C(=O)O)OC)B(O)O
• Canonical SMILES: COc1cc(ccc1C(=O)O)B(O)O
• InChI: InChI=1S/C8H9BO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: ASOXJGFTNRPKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2-methoxybenzoic acid
• Synonyms: 3-Methoxy-4-carboxyphenylboronic acid

Database IDs

• CAS Number: 851335-12-1
• MDL Number: MFCD06656278
• PubChem SID: 160996119
• PubChem CID: 23134353

CALCULATED PROPERTIES

• Acid pKa: 3.2446005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3390418
• LogD (pH = 7.4): -2.671084
• Log P: 0.903
• Molar Refractivity: 44.3229 cm^3
• Polarizability: 18.461252 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%