(5-chloro-2-fluoro-4-methylphenyl)boronic acid

• ChemBase ID: 99393
• Molecular Formular: C7H7BClFO2
• Molecular Mass: 188.3916832
• Monoisotopic Mass: 188.02116576
• SMILES: B(c1c(cc(c(c1)Cl)C)F)(O)O
• Canonical SMILES: OB(c1cc(Cl)c(cc1F)C)O
• InChI: InChI=1S/C7H7BClFO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,11-12H,1H3
• InChIKey: ZNHMLMCKIJDZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-fluoro-4-methylphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-fluoro-4-methylphenylboronic acid
• Synonyms: 5-Chloro-2-fluoro-4-methylbenzeneboronic acid; 5-CHLORO-2-FLUORO-4-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-42-1
• MDL Number: MFCD07368241
• PubChem SID: 162085661
• PubChem CID: 44717651

CALCULATED PROPERTIES

• Acid pKa: 8.208574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.763656
• LogD (pH = 7.4): 2.7020714
• Log P: 2.7645
• Molar Refractivity: 40.6659 cm^3
• Polarizability: 16.922295 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%