3-(dihydroxyboranyl)-4-fluorobenzoic acid

• ChemBase ID: 32899
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: c1(c(ccc(c1)C(=O)O)F)B(O)O
• Canonical SMILES: OB(c1cc(ccc1F)C(=O)O)O
• InChI: InChI=1S/C7H6BFO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: YLZPFWJYAFZZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-4-fluorobenzoic acid
• Synonyms: 3-Borono-4-fluorobenzoic acid; 2-Fluoro-5-carboxybenzeneboronic acid; 5-Carboxy-2-fluorobenzeneboronic acid 96%; 5-Carboxy-2-fluorophenylboronic acid; 2-氟-5-羧基苯硼酸

Database IDs

• CAS Number: 874219-59-7
• MDL Number: MFCD08436065
• PubChem SID: 160996206
• PubChem CID: 21865593

CALCULATED PROPERTIES

• Acid pKa: 4.118402
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1027374
• LogD (pH = 7.4): -1.9054756
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.702218 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C; 224-226°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 96%; 98%