5-(dihydroxyboranyl)-2-fluorobenzoic acid

• ChemBase ID: 32780
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: c1(cc(c(cc1)F)C(=O)O)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)O)F)O
• InChI: InChI=1S/C7H6BFO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• InChIKey: DGORTXQWDDXSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)-2-fluorobenzoic acid
• Synonyms: 5-(dihydroxyboranyl)-2-fluorobenzoic acid; 5-Borono-2-fluorobenzoic acid; 3-Carboxy-4-fluorobenzeneboronic acid; 3-Carboxy-4-fluorophenylboronic acid; 3-Carboxy-4-fluorobenzeneboronic acid; 5-Borono-2-fluorobenzoic acid; 3-Carboxy-4-fluorophenylboronic acid; 3-羧基-4-氟苯硼酸

Database IDs

• CAS Number: 872460-12-3
• MDL Number: MFCD03095129
• PubChem SID: 160996087
• PubChem CID: 2763242

CALCULATED PROPERTIES

• Acid pKa: 3.2010288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9885068
• LogD (pH = 7.4): -2.287645
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.701669 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C; 217-219°C
• Hydrophobicity(logP): 1.219

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• 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: 95%; 97%; 98%