3-(dihydroxyboranyl)-5-fluorobenzoic acid

• ChemBase ID: 94418
• Molecular Formular: C7H6BFO4
• Molecular Mass: 183.9295432
• Monoisotopic Mass: 184.03431729
• SMILES: B(c1cc(cc(c1)F)C(=O)O)(O)O
• Canonical SMILES: Fc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H6BFO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: APHPXZJIUTVQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-5-fluorobenzoic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-5-fluorobenzoic acid
• Synonyms: 3-Borono-5-fluorobenzoic acid; 3-Carboxy-5-fluorophenylboronic acid; 3-Carboxy-5-fluorobenzeneboronic acid 98%; 3-Carboxy-5-fluorophenylboronic acid; 3-Carboxy-5-fluorobenzeneboronic acid; 3-CARBOXY-5-FLUOROPHENYLBORONIC ACID; 3-羧基-5-氟苯基硼酸; 3-羧基-5-氟苯硼酸

Database IDs

• CAS Number: 871329-84-9
• MDL Number: MFCD07363791
• PubChem SID: 162081072
• PubChem CID: 44717205

CALCULATED PROPERTIES

• Acid pKa: 3.6464612
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5583105
• LogD (pH = 7.4): -2.1464212
• Log P: 1.2952
• Molar Refractivity: 38.0761 cm^3
• Polarizability: 15.701185 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C; 264-266°C; 264-266°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C7H6BFO4

DETAILS

Sigma Aldrich - 720577

Packaging
1 g in glass bottle