4-(dihydroxyboranyl)-3-fluorobenzoic acid

• ChemBase ID: 99675
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: B(c1c(cc(cc1)C(=O)O)F)(O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H6BFO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: TVNVDRMGOOLVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851135-07-4; 851335-07-4
• MDL Number: MFCD08458473
• PubChem SID: 162085933
• PubChem CID: 23134177

CALCULATED PROPERTIES

• Acid pKa: 3.2975383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.89650136
• LogD (pH = 7.4): -2.3004246
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.703706 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%