2,6-bis(6-bromopyridin-2-yl)pyridine

• ChemBase ID: 148183
• Molecular Formular: C15H9Br2N3
• Molecular Mass: 391.06006
• Monoisotopic Mass: 388.9163213
• SMILES: c1cc(nc(c1)c1cccc(n1)Br)c1cccc(n1)Br
• Canonical SMILES: Brc1cccc(n1)c1cccc(n1)c1cccc(n1)Br
• InChI: InChI=1S/C15H9Br2N3/c16-14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(17)20-13/h1-9H
• InChIKey: PYMBATDYUCQLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(6-bromopyridin-2-yl)pyridine
• IUPAC Traditional name: 2,6-bis(6-bromopyridin-2-yl)pyridine
• Synonyms: 6,6′′-Dibromo-2,2′:6′,2′′-terpyridine; 6,6′′-二溴-2,2′:6′,2′′-三联吡啶

Database IDs

• CAS Number: 100366-66-3
• MDL Number: MFCD01863557
• PubChem SID: 24872873; 162242360
• PubChem CID: 4226981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.106621
• LogD (pH = 7.4): 5.10663
• Log P: 5.10663
• Molar Refractivity: 85.3017 cm^3
• Polarizability: 35.070946 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 257-263 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C15H9Br2N3

DETAILS

Sigma Aldrich - 494070

Packaging
1 g in glass bottle
250 mg in glass bottle