(2,6-dichloro-3-methylphenyl)boronic acid

• ChemBase ID: 32608
• Molecular Formular: C7H7BCl2O2
• Molecular Mass: 204.84628
• Monoisotopic Mass: 203.99161522
• SMILES: c1(c(c(ccc1Cl)C)Cl)B(O)O
• Canonical SMILES: OB(c1c(Cl)ccc(c1Cl)C)O
• InChI: InChI=1S/C7H7BCl2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: QRWVEDFFDGYSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2,6-dichloro-3-methylphenylboronic acid
• Synonyms: 2,6-Dichloro-3-methylphenylboronic acid; 2,6-Dichloro-3-methylbenzeneboronic acid

Database IDs

• CAS Number: 851756-54-2
• MDL Number: MFCD09800875
• PubChem SID: 160995915
• PubChem CID: 44118636

CALCULATED PROPERTIES

• Acid pKa: 8.09352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1419
• LogD (pH = 7.4): 3.0632622
• Log P: 3.143
• Molar Refractivity: 45.2543 cm^3
• Polarizability: 19.113228 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%