2-bromo-4-(difluoromethyl)pyridine

• ChemBase ID: 66019
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(cc(ccn1)C(F)F)Br
• Canonical SMILES: Brc1nccc(c1)C(F)F
• InChI: InChI=1S/C6H4BrF2N/c7-5-3-4(6(8)9)1-2-10-5/h1-3,6H
• InChIKey: IAFLELWFIHZCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(difluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-4-(difluoromethyl)pyridine
• Synonyms: 2-Bromo-4-(difluoromethyl)pyridine; 2-Bromo-4-(difluoromethyl)pyridine

Database IDs

• CAS Number: 1204295-87-3
• MDL Number: MFCD14525493
• PubChem SID: 162031758
• PubChem CID: 45790950

CALCULATED PROPERTIES

• Log P: 2.118936
• Molar Refractivity: 37.4501 cm^3
• Polarizability: 13.976713 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.118911
• LogD (pH = 7.4): 2.1189356

PROPERTIES

Physical Property

• Boiling Point: 80°C/7mm
• Flash Point: 103 °C; 217.4 °F
• Density: 1.657; 1.657 g/mL at 25 °C
• Refractive Index: 1.520; n20/D 1.520

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H4BrF2N

DETAILS

Sigma Aldrich - 733997

Packaging
500 mg in glass bottle