(3,4-dichloro-2-methylphenyl)boronic acid

• ChemBase ID: 75506
• Molecular Formular: C7H7BCl2O2
• Molecular Mass: 204.84628
• Monoisotopic Mass: 203.99161522
• SMILES: B(c1c(c(c(cc1)Cl)Cl)C)(O)O
• Canonical SMILES: OB(c1ccc(c(c1C)Cl)Cl)O
• InChI: InChI=1S/C7H7BCl2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,11-12H,1H3
• InChIKey: FQMLZXAQSIOVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichloro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 3,4-dichloro-2-methylphenylboronic acid
• Synonyms: 3,4-Dichloro-2-methylbenzeneboronic acid 98%; (3,4-Dichloro-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 957035-17-5
• MDL Number: MFCD09475873
• PubChem SID: 162040424
• PubChem CID: 44118779

CALCULATED PROPERTIES

• Acid pKa: 8.732449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1427472
• LogD (pH = 7.4): 3.1233613
• Log P: 3.143
• Molar Refractivity: 45.2543 cm^3
• Polarizability: 19.128996 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-200°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%