4-(dihydroxyboranyl)-2-fluorobenzoic acid

• ChemBase ID: 32838
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: c1(cc(c(cc1)C(=O)O)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)F)C(=O)O)O
• InChI: InChI=1S/C7H6BFO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• InChIKey: CZDWJVSOQOMYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2-fluorobenzoic acid
• Synonyms: 4-Carboxy-3-fluorophenylboronic acid; 4-Carboxy-3-fluorobenzeneboronic acid 98%; 4-Carboxy-3-fluorophenylboronic acid; 4-Borono-2-fluorobenzoic acid; 4-Carboxy-3-fluorobenzeneboronic acid; 4-羧基-3-氟苯硼酸

Database IDs

• CAS Number: 120153-08-4
• MDL Number: MFCD01114671
• PubChem SID: 160996145
• PubChem CID: 2763201

CALCULATED PROPERTIES

• Acid pKa: 2.8248458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.340276
• LogD (pH = 7.4): -2.354699
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.703215 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-240°C; 236-240°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%