(3-chloro-5-methoxyphenyl)boronic acid

• ChemBase ID: 92750
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: B(c1cc(cc(c1)OC)Cl)(O)O
• Canonical SMILES: COc1cc(Cl)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
• InChIKey: WAVZSRUGKKOQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-5-methoxyphenylboronic acid
• Synonyms: 3-Chloro-5-methoxyphenylboronic acid; 3-Chloro-5-methoxybenzeneboronic acid; 3-Chloro-5-methoxybenzeneboronic acid; 3-CHLORO-5-METHOXYPHENYLBORONIC ACID; 3-氯-5-甲氧基苯基硼酸

Database IDs

• CAS Number: 915201-07-9
• MDL Number: MFCD03095046
• PubChem SID: 162079448
• PubChem CID: 17750234

CALCULATED PROPERTIES

• Acid pKa: 8.554253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.904719
• LogD (pH = 7.4): 1.8758283
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.961603 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 94%; 98%