(3-chloro-2-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 92639
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: n1c(c(c(cc1)B(O)O)Cl)OC
• Canonical SMILES: COc1nccc(c1Cl)B(O)O
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3,10-11H,1H3
• InChIKey: YQNAXOGPSUVHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-chloro-2-methoxypyridin-4-ylboronic acid
• Synonyms: 3-Chloro-2-methoxypyridine-4-boronic acid; 3-Chloro-2-methoxypyridine-4-boronic acid; 3-氯-2-甲氧基吡啶-4-硼酸

Database IDs

• CAS Number: 957060-88-7
• MDL Number: MFCD06798255
• PubChem SID: 162079337
• PubChem CID: 44119809

CALCULATED PROPERTIES

• Acid pKa: 8.157738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.290851
• LogD (pH = 7.4): 1.2222081
• Log P: 1.2918
• Molar Refractivity: 40.0281 cm^3
• Polarizability: 17.164528 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C; ca 140°C dec.

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 98%