(6-bromo-2-chloro-3-methylphenyl)boronic acid

• ChemBase ID: 32669
• Molecular Formular: C7H7BBrClO2
• Molecular Mass: 249.29728
• Monoisotopic Mass: 247.94109954
• SMILES: c1(c(c(ccc1Br)C)Cl)B(O)O
• Canonical SMILES: OB(c1c(Br)ccc(c1Cl)C)O
• InChI: InChI=1S/C7H7BBrClO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: PULIDPRGYYCQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-chloro-3-methylphenyl)boronic acid
• IUPAC Traditional name: 6-bromo-2-chloro-3-methylphenylboronic acid
• Synonyms: 2-Chloro-3-methyl-6-bromophenylboronic acid; 6-Bromo-2-chloro-3-methylbenzeneboronic acid 97%; 6-Bromo-2-chloro-3-methylphenylboronic acid

Database IDs

• CAS Number: 957120-28-4
• MDL Number: MFCD09475910
• PubChem SID: 160995976
• PubChem CID: 44118783

CALCULATED PROPERTIES

• Acid pKa: 8.157304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4158502
• LogD (pH = 7.4): 3.3471417
• Log P: 3.4168
• Molar Refractivity: 48.0723 cm^3
• Polarizability: 20.10456 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C

Safety Information

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

Product Information

• Purity: 97%