3,5-dibromopyridine-4-carbonitrile

• ChemBase ID: 296412
• Molecular Formular: C6H2Br2N2
• Molecular Mass: 261.90148
• Monoisotopic Mass: 259.85847207
• SMILES: c1c(c(c(cn1)Br)C#N)Br
• Canonical SMILES: N#Cc1c(Br)cncc1Br
• InChI: InChI=1S/C6H2Br2N2/c7-5-2-10-3-6(8)4(5)1-9/h2-3H
• InChIKey: FHVATNRRDOWTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromopyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-dibromopyridine-4-carbonitrile
• Synonyms: 3,5-Dibromopyridine-4-carbonitrile; 3,5-Dibromo-4-cyanopyridine; 3,5-二溴-4-氰吡啶

Database IDs

• CAS Number: 870244-34-1
• MDL Number: MFCD09263321
• PubChem SID: 180681943
• PubChem CID: 42553006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.149175
• LogD (pH = 7.4): 2.149175
• Log P: 2.149175
• Molar Refractivity: 44.8683 cm^3
• Polarizability: 17.308704 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%