2-bromo-3-(bromomethyl)pyridine

• ChemBase ID: 90425
• Molecular Formular: C6H5Br2N
• Molecular Mass: 250.9186
• Monoisotopic Mass: 248.87887317
• SMILES: n1c(c(ccc1)CBr)Br
• Canonical SMILES: BrCc1cccnc1Br
• InChI: InChI=1S/C6H5Br2N/c7-4-5-2-1-3-9-6(5)8/h1-3H,4H2
• InChIKey: NEWLOSCWMVKPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(bromomethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-(bromomethyl)pyridine
• Synonyms: 2-Bromo-3-(bromomethyl)pyridine; 2-Bromo-3-(bromomethyl)pyridine; 2-溴-3-(溴甲基)吡啶

Database IDs

• CAS Number: 94446-97-6
• MDL Number: MFCD08276299
• PubChem SID: 162077234
• PubChem CID: 10901078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5025632
• LogD (pH = 7.4): 2.5025852
• Log P: 2.5025854
• Molar Refractivity: 45.2165 cm^3
• Polarizability: 17.152128 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 291°C
• Flash Point: >110°C; >110°C(230°F)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/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: 96%