2-[3-(dihydroxyboranyl)phenyl]acetic acid

• ChemBase ID: 90600
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: B(c1cccc(c1)CC(=O)O)(O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H9BO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
• InChIKey: UQOJWKCPHDCNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dihydroxyboranyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(dihydroxyboranyl)phenyl]acetic acid
• Synonyms: 2-(3-Boronophenyl)acetic acid; 3-(Carboxymethyl)benzeneboronic acid 98%; 3-(CARBOXYMETHYL)BENZENEBORONIC ACID; 2-(3-Boronophenyl)acetic acid

Database IDs

• CAS Number: 914397-60-7
• MDL Number: MFCD08704669
• PubChem SID: 162077390
• PubChem CID: 22480132

CALCULATED PROPERTIES

• Acid pKa: 3.6231499
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.60535777
• LogD (pH = 7.4): -2.1737912
• Log P: 1.2707
• Molar Refractivity: 41.9111 cm^3
• Polarizability: 17.758272 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%