(4-chloro-2-methoxyphenyl)boronic acid

• ChemBase ID: 76491
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: B(c1ccc(cc1OC)Cl)(O)O
• Canonical SMILES: COc1cc(Cl)ccc1B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
• InChIKey: NZRRMTBNTSBIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-methoxyphenylboronic acid
• Synonyms: 4-Chloro-2-methoxyphenylboronic acid; 4-Chloro-2-methoxybenzeneboronic acid; 4-CHLORO-2-METHOXYPHENYLBORONIC ACID; 4-Chloro-2-methoxybenzeneboronic acid; 4-氯-2-甲氧基苯硼酸

Database IDs

• CAS Number: 762287-57-0
• MDL Number: MFCD02684317
• PubChem SID: 162041395
• PubChem CID: 3858606

CALCULATED PROPERTIES

• Acid pKa: 8.40031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.904557
• LogD (pH = 7.4): 1.8639456
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.969114 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-134°C; 128-134°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• 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%