(3-chloro-5-methylphenyl)boronic acid

• ChemBase ID: 87861
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: B(c1cc(cc(c1)C)Cl)(O)O
• Canonical SMILES: Cc1cc(Cl)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
• InChIKey: QXHLBINWDJITMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-5-methylphenylboronic acid
• Synonyms: 3-Chloro-5-methylphenylboronic acid; 3-Chloro-5-methylbenzeneboronic acid; (3-Chloro-5-methylphenyl)boronic acid; 3-CHLORO-5-METHYLPHENYLBORONIC ACID; 3-Chloro-5-methylbenzeneboronic acid 98%; 3-氯-5-甲基苯硼酸

Database IDs

• CAS Number: 913836-14-3
• MDL Number: MFCD09027241
• PubChem SID: 162074901
• PubChem CID: 21183168

CALCULATED PROPERTIES

• Acid pKa: 8.671506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6247091
• LogD (pH = 7.4): 2.6024787
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.172245 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-238°C; 235-238°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 98%