(4-chloro-3-ethylphenyl)boronic acid

• ChemBase ID: 291457
• Molecular Formular: C8H10BClO2
• Molecular Mass: 184.4278
• Monoisotopic Mass: 184.04623764
• SMILES: CCc1cc(B(O)O)ccc1Cl
• Canonical SMILES: CCc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C8H10BClO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5,11-12H,2H2,1H3
• InChIKey: ZFQZOBHIZWUBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-ethylphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-ethylphenylboronic acid
• Synonyms: (4-Chloro-3-ethylphenyl)boronic acid

Database IDs

• CAS Number: 918810-94-3
• MDL Number: MFCD10566599
• PubChem SID: 180676988
• PubChem CID: 53216716

CALCULATED PROPERTIES

• Acid pKa: 8.745727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0210547
• LogD (pH = 7.4): 3.0022402
• Log P: 3.0213
• Molar Refractivity: 45.0505 cm^3
• Polarizability: 19.014185 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%