4-chloro-5-(dihydroxyboranyl)-2-fluorobenzoic acid

• ChemBase ID: 97097
• Molecular Formular: C7H5BClFO4
• Molecular Mass: 218.3746032
• Monoisotopic Mass: 217.99534494
• SMILES: B(c1cc(c(cc1Cl)F)C(=O)O)(O)O
• Canonical SMILES: OB(c1cc(C(=O)O)c(cc1Cl)F)O
• InChI: InChI=1S/C7H5BClFO4/c9-5-2-6(10)3(7(11)12)1-4(5)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: VDGDGSCIDRLTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(dihydroxyboranyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-chloro-5-(dihydroxyboranyl)-2-fluorobenzoic acid
• Synonyms: 5-Borono-4-chloro-2-fluorobenzoic acid; 5-Borono-4-chloro-2-fluorobenzoic acid; 5-Carboxy-2-chloro-4-fluorobenzeneboronic acid

Database IDs

• CAS Number: 957066-06-7
• MDL Number: MFCD09878325
• PubChem SID: 162083721
• PubChem CID: 45933634

CALCULATED PROPERTIES

• Acid pKa: 3.2184472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45412177
• LogD (pH = 7.4): -1.7853693
• Log P: 1.8132
• Molar Refractivity: 42.8809 cm^3
• Polarizability: 17.702345 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%