4-(dihydroxyboranyl)-3-methoxybenzoic acid

• ChemBase ID: 803397
• Molecular Formular: C8H9BO5
• Molecular Mass: 195.96506
• Monoisotopic Mass: 196.05430379
• SMILES: c1(C(=O)O)cc(c(cc1)B(O)O)OC
• Canonical SMILES: COc1cc(ccc1B(O)O)C(=O)O
• InChI: InChI=1S/C8H9BO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: ITWXOEQLYFYTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-3-methoxybenzoic acid
• Synonyms: 4-(DIHYDROXYBORANYL)-3-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 741699-09-2

CALCULATED PROPERTIES

• Acid pKa: 3.369291
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2192743
• LogD (pH = 7.4): -2.6504977
• Log P: 0.903
• Molar Refractivity: 44.3229 cm^3
• Polarizability: 18.46095 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%