5-(dihydroxyboranyl)-2-methoxybenzoic acid

• ChemBase ID: 87864
• Molecular Formular: C8H9BO5
• Molecular Mass: 195.96506
• Monoisotopic Mass: 196.05430379
• SMILES: B(c1cc(c(cc1)OC)C(=O)O)(O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)B(O)O
• InChI: InChI=1S/C8H9BO5/c1-14-7-3-2-5(9(12)13)4-6(7)8(10)11/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: YZKWFWNYFKBAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-2-methoxybenzoic acid
• Synonyms: 5-Borono-2-methoxybenzoic acid; 3-CARBOXY-4-METHOXYPHENYLBORONIC ACID; 5-Borono-2-methoxybenzoic acid; 3-Carboxy-4-methoxybenzeneboronic acid 98%

Database IDs

• CAS Number: 913836-12-1
• MDL Number: MFCD06203322
• PubChem SID: 162074904
• PubChem CID: 44119154

CALCULATED PROPERTIES

• Acid pKa: 3.6178043
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.978182
• LogD (pH = 7.4): -2.538548
• Log P: 0.903
• Molar Refractivity: 44.3229 cm^3
• Polarizability: 18.460035 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%