(2-chloro-3-methylphenyl)boronic acid

• ChemBase ID: 289669
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: Cc1c(Cl)c(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1Cl)C)O
• InChI: InChI=1S/C7H8BClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,10-11H,1H3
• InChIKey: JARHIHWQCALALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-3-methylphenylboronic acid
• Synonyms: (2-Chloro-3-methylphenyl)boronic acid; 2-CHLORO-3-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 915070-53-0
• MDL Number: MFCD06797215
• PubChem SID: 180675200
• PubChem CID: 53216288

CALCULATED PROPERTIES

• Acid pKa: 8.427149
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6244895
• LogD (pH = 7.4): 2.586206
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.182392 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%