2-[4-(dihydroxyboranyl)phenyl]acetic acid

• ChemBase ID: 89314
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: B(c1ccc(cc1)CC(=O)O)(O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
• InChIKey: NFGJQVPDPIGBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dihydroxyboranyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(dihydroxyboranyl)phenyl]acetic acid
• Synonyms: 4-Boronophenylacetic acid; 4-(Carboxymethyl)benzeneboronic acid; 2-(4-Boronophenyl)acetic acid

Database IDs

• CAS Number: 90111-58-3
• MDL Number: MFCD03425919
• PubChem SID: 162076195
• PubChem CID: 21878961

CALCULATED PROPERTIES

• Acid pKa: 3.6225579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6059273
• LogD (pH = 7.4): -2.173638
• Log P: 1.2707
• Molar Refractivity: 41.9111 cm^3
• Polarizability: 17.758232 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%