2-bromo-5-fluoro-3-methylpyridine

• ChemBase ID: 69033
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(c(cc(cn1)F)C)Br
• Canonical SMILES: Fc1cnc(c(c1)C)Br
• InChI: InChI=1S/C6H5BrFN/c1-4-2-5(8)3-9-6(4)7/h2-3H,1H3
• InChIKey: QLBXFAJGMGFVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-3-methylpyridine
• IUPAC Traditional name: 2-bromo-5-fluoro-3-methylpyridine
• Synonyms: 2-Bromo-5-fluoro-3-methylpyridine; 2-Bromo-5-fluoro-3-picoline; 2-Bromo-5-fluoro-3-methylpyridine

Database IDs

• CAS Number: 38186-85-5
• MDL Number: MFCD09835355
• PubChem SID: 162034762
• PubChem CID: 24820320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3859708
• LogD (pH = 7.4): 2.3859713
• Log P: 2.3859713
• Molar Refractivity: 37.6237 cm^3
• Polarizability: 13.940389 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 204.8 °F; 96 °C
• Density: 1.598; 1.598 g/mL at 25 °C
• Refractive Index: 1.5385; 1.54; n20/D 1.540

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H5BrFN

DETAILS

Sigma Aldrich - 731072

Packaging
1 g in glass bottle