(2-chloro-4-methoxyphenyl)boronic acid

• ChemBase ID: 32675
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: c1(c(cc(cc1)OC)Cl)B(O)O
• Canonical SMILES: COc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
• InChIKey: LOCGPWGCRVKCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-methoxyphenylboronic acid
• Synonyms: 2-Chloro-4-methoxyphenylboronic acid; 2-Chloro-4-methoxybenzeneboronic acid; 4-Borono-3-chloroanisole; 2-Chloro-4-methoxybenzeneboronic acid 95%; 2-Chloro-4-methoxyphenylboronic acid; 2-氯-4-茴香醚硼酸

Database IDs

• CAS Number: 219735-99-6
• MDL Number: MFCD03411935
• PubChem SID: 160995982
• PubChem CID: 2773330

CALCULATED PROPERTIES

• Acid pKa: 8.534377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9047011
• LogD (pH = 7.4): 1.8745035
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.97143 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202°C; ca 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: 95%; 95+%; 98%