3-bromopyridine-2-carbonitrile

• ChemBase ID: 16285
• Molecular Formular: C6H3BrN2
• Molecular Mass: 183.00542
• Monoisotopic Mass: 181.94796011
• SMILES: c1(c(cccn1)Br)C#N
• Canonical SMILES: N#Cc1ncccc1Br
• InChI: InChI=1S/C6H3BrN2/c7-5-2-1-3-9-6(5)4-8/h1-3H
• InChIKey: HCOPIUVJCIZALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2-carbonitrile
• IUPAC Traditional name: 3-bromopyridine-2-carbonitrile
• Synonyms: 3-Bromo-2-pyridinecarbonitrile; 2-Cyano-3-bromopyridine; 3-Bromo-2-cyanopyridine; 3-Bromopyridine-2-carbonitrile; 3-Bromopyridine-2-carbonitrile; 3-Bromo-2-cyanopyridine; 3-Bromopicolinonitrile; 3-Bromopyridine-2-carbonitrile 97+%; 3-Bromo-pyridine-2-carbonitrile 3-Bromo-pyridine-2-carbonitrile; 3-Bromopyridine-2-carbonitrile; 3-Bromo-2-cyanopyridine; 3-Bromo-pyridine-2-carbonitrile; 2-氰基-3-溴吡啶; 3-溴-2-氰基吡啶; 3-溴-2-氰吡啶

Database IDs

• CAS Number: 55758-02-6
• MDL Number: MFCD02683288
• PubChem SID: 160979592
• PubChem CID: 817694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7662721
• LogD (pH = 7.4): 1.7662725
• Log P: 1.7662725
• Molar Refractivity: 36.8735 cm^3
• Polarizability: 14.169208 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White to Brown Solid
• Melting Point: 93-98 °C; 95-96°C; 96-99°C; 98.2-99.0°C
• Boiling Point: 120°C/4mm; 120°C/4mm

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 703966

Packaging
1 g in glass bottle