5-(dihydroxyboranyl)-2-(hydroxymethyl)benzoic acid

• ChemBase ID: 298313
• Molecular Formular: C8H9BO5
• Molecular Mass: 195.96506
• Monoisotopic Mass: 196.05430379
• SMILES: B(c1ccc(c(c1)C(=O)O)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1C(=O)O)B(O)O
• InChI: InChI=1S/C8H9BO5/c10-4-5-1-2-6(9(13)14)3-7(5)8(11)12/h1-3,10,13-14H,4H2,(H,11,12)
• InChIKey: KXQALGPOXHVKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)-2-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-2-(hydroxymethyl)benzoic acid
• Synonyms: 5-Borono-2-methoxybenzoic acid; 3-Carboxy-4-methoxyphenylboronic acid; 3-Carboxy-4-methoxybenzeneboronic acid; 3-羧基-4-甲氧基苯硼酸

Database IDs

• CAS Number: 913836-12-1
• MDL Number: MFCD06203322
• PubChem SID: 180683844
• PubChem CID: 73995480

CALCULATED PROPERTIES

• Acid pKa: 3.607677
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5706848
• LogD (pH = 7.4): -3.1306775
• Log P: 0.3204
• Molar Refractivity: 44.6756 cm^3
• Polarizability: 18.399607 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C

Safety Information

• 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%