(5-chloro-2-methylphenyl)boronic acid

• ChemBase ID: 10774
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: c1(ccc(c(c1)B(O)O)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)C
• InChI: InChI=1S/C7H8BClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
• InChIKey: QWTHTSAWMJFMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-methylphenylboronic acid
• Synonyms: 5-Chloro-2-methylbenzeneboronic acid; (5-Chloro-2-methylphenyl)boronic acid; 5-Chloro-2-methylphenylboronic acid; 5-Chloro-2-methylphenylboronic acid; 5-Chloro-2-methylbenzeneboronic acid; 5-氯-2-甲基苯硼酸

Database IDs

• CAS Number: 148839-33-2
• MDL Number: MFCD03411939
• PubChem SID: 160974081
• PubChem CID: 2773336

CALCULATED PROPERTIES

• Acid pKa: 8.714528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6247365
• LogD (pH = 7.4): 2.6045532
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.169529 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 162-166°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%