2-fluoro-4-methylpyridine

• ChemBase ID: 7529
• Molecular Formular: C6H6FN
• Molecular Mass: 111.1169432
• Monoisotopic Mass: 111.04842742
• SMILES: c1cnc(cc1C)F
• Canonical SMILES: Cc1ccnc(c1)F
• InChI: InChI=1S/C6H6FN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
• InChIKey: ZBFAXMKJADVOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylpyridine
• IUPAC Traditional name: 2-fluoro-4-methylpyridine
• Synonyms: 2-Fluoro-4-picoline; 2-Fluoro-4-methylpyridine; 2-Fluoro-4-methylpyridine; 2-Fluoro-4-picoline; 2-Fluoro-4-methylpyridine 97%; 2-氟-4-皮考林; 2-氟-4-甲基吡啶

Database IDs

• CAS Number: 461-87-0
• EC Number: 000-000-0
• MDL Number: MFCD00041224
• Beilstein Number: 107086
• PubChem SID: 24877948; 160970836
• PubChem CID: 2737403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8056263
• LogD (pH = 7.4): 1.8056273
• Log P: 1.8056273
• Molar Refractivity: 30.1734 cm^3
• Polarizability: 10.867233 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156°C; 155-156°C; 160-161 °C(lit.)
• Flash Point: >110°C; 51°C(123°F)
• Density: 1.078; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: 1.4725; n20/D 1.472(lit.)
• Hydrophobicity(logP): 1.371

Safety Information

• Storage Warning: Flammable/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 23-26-37-60; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H6FN

DETAILS

Sigma Aldrich - 533254

Packaging
1 g in glass bottle