6-bromopyridine-2-carbonitrile

• ChemBase ID: 18476
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1(cccc(n1)C#N)Br
• Canonical SMILES: N#Cc1cccc(n1)Br
• InChI: InChI=1S/C6H3BrN2/c7-6-3-1-2-5(4-8)9-6/h1-3H
• InChIKey: HNEBPTAKURBYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-2-carbonitrile
• IUPAC Traditional name: 6-bromopyridine-2-carbonitrile
• Synonyms: 2-Bromo-6-cyanopyridine; 6-Bromo-2-pyridinecarbonitrile; 6-Bromopyridine-2-carbonitrile; 6-Bromo-2-pyridinecarbonitrile; 6-Bromo-2-cyanopyridine; 6-Bromopyridine-2-carbonitrile; 6-Bromopicolinonitrile; 6-溴-2-氰基吡啶

Database IDs

• CAS Number: 122918-25-6
• MDL Number: MFCD00234142
• PubChem SID: 160981783; 24885827
• PubChem CID: 15100859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9717945
• LogD (pH = 7.4): 1.9717945
• Log P: 1.9717945
• Molar Refractivity: 37.7157 cm^3
• Polarizability: 14.213022 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C; 100-104°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrN2

DETAILS

Sigma Aldrich - 684902

Packaging
1 g in glass bottle