2-bromo-3-(chloromethyl)pyridine

• ChemBase ID: 298104
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1cc(c(nc1)Br)CCl
• Canonical SMILES: ClCc1cccnc1Br
• InChI: InChI=1S/C6H5BrClN/c7-6-5(4-8)2-1-3-9-6/h1-3H,4H2
• InChIKey: OWRYEOOYOHXZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(chloromethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-(chloromethyl)pyridine
• Synonyms: 2-Bromo-3-(chloromethyl)pyridine; 2-BROMO-3-(CHLOROMETHYL)PYRIDINE; 2-溴-3-(氯甲基)吡啶

Database IDs

• CAS Number: 89581-84-0
• MDL Number: MFCD10697618
• PubChem SID: 180683635
• PubChem CID: 53416632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3170698
• LogD (pH = 7.4): 2.3170898
• Log P: 2.31709
• Molar Refractivity: 42.233 cm^3
• Polarizability: 16.073301 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 96%; 98%