3-(dihydroxyboranyl)-4-methoxybenzoic acid

• ChemBase ID: 87860
• Molecular Formular: C8H9BO5
• Molecular Mass: 195.96506
• Monoisotopic Mass: 196.05430379
• SMILES: B(c1c(ccc(c1)C(=O)O)OC)(O)O
• Canonical SMILES: COc1ccc(cc1B(O)O)C(=O)O
• InChI: InChI=1S/C8H9BO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: UENFRNNKQBQROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-4-methoxybenzoic acid
• Synonyms: 3-Borono-4-methoxybenzoic acid; 5-Carboxy-2-methoxybenzeneboronic acid 98%; 3-BORONO-4-METHOXYBENZOIC ACID; 5-Carboxy-2-methoxyphenylboronic acid; 5-Carboxy-2-methoxybenzeneboronic acid; 5-羧基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 730971-32-1
• MDL Number: MFCD06203261
• PubChem SID: 162074900
• PubChem CID: 42614541

CALCULATED PROPERTIES

• Acid pKa: 4.265004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35550874
• LogD (pH = 7.4): -2.1632042
• Log P: 0.903
• Molar Refractivity: 44.3229 cm^3
• Polarizability: 18.459585 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-210°C; 207-210°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%