6-chloro-4-methylpyridin-3-yl hydrogen boronate

• ChemBase ID: 298384
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: B(O)Oc1cnc(cc1C)Cl
• Canonical SMILES: OBOc1cnc(cc1C)Cl
• InChI: InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)11-7-10/h2-3,7,10H,1H3
• InChIKey: PJTUZNDHZXFLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methylpyridin-3-yl hydrogen boronate
• IUPAC Traditional name: 6-chloro-4-methylpyridin-3-yl hydrogen boronate
• Synonyms: 2-Chloro-4-methylpyridine-5-boronic acid; 2-氯-4-甲基吡啶-5-硼酸

Database IDs

• CAS Number: 913836-08-5
• MDL Number: MFCD07368882
• PubChem SID: 180683915
• PubChem CID: 73995547

CALCULATED PROPERTIES

• Acid pKa: 8.887383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1549628
• LogD (pH = 7.4): 2.1413631
• Log P: 2.1552
• Molar Refractivity: 38.9395 cm^3
• Polarizability: 16.439041 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• 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%