(2-chloro-4-methylphenyl)boronic acid

• ChemBase ID: 32676
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: c1(c(cc(cc1)C)Cl)B(O)O
• Canonical SMILES: Cc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
• InChIKey: UKYCKUPXBPLXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-methylphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-methylphenylboronic acid
• Synonyms: 2-Chloro-4-methylbenzeneboronic acid; 2-Chloro-4-methylphenylboronic acid; 2-Chloro-4-methylphenylboronic acid; 2-Chloro-p-tolylboronic acid; 2-Chloro-4-methylbenzeneboronic acid; 2-氯-4-甲苯硼酸

Database IDs

• CAS Number: 145349-62-8
• MDL Number: MFCD03411936
• PubChem SID: 160995983
• PubChem CID: 2773334

CALCULATED PROPERTIES

• Acid pKa: 8.508823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.624577
• LogD (pH = 7.4): 2.592616
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.18291 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%