2-fluoropyridine-3-carbaldehyde

• ChemBase ID: 18447
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: c1ccc(c(n1)F)C=O
• Canonical SMILES: O=Cc1cccnc1F
• InChI: InChI=1S/C6H4FNO/c7-6-5(4-9)2-1-3-8-6/h1-4H
• InChIKey: OFBVGDCXXGXDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-fluoropyridine-3-carbaldehyde
• Synonyms: 2-Fluoropyridine-3-carboxaldehyde; 2-Fluoronicotinaldehyde; 2-Fluoropyridine-3-carbaldehyde; 2-Fluoro-3-formylpyridine; 2-Fluoro-3-pyridinecarboxaldehyde; 2-Fluoro-3-formylpyridine; 2-氟-3-甲酰基吡啶; 2-氟烟醛

Database IDs

• CAS Number: 36404-90-7
• MDL Number: MFCD03095270
• PubChem SID: 24884681; 160981754
• PubChem CID: 11434944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0047083
• LogD (pH = 7.4): 1.0047083
• Log P: 1.0047083
• Molar Refractivity: 31.7162 cm^3
• Polarizability: 11.069602 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50 °C/3 mmHg; 50°C
• Flash Point: 163.4 °F; 73 °C; 73°C
• Density: 1.250; 1.250 g/mL at 25 °C
• Refractive Index: n20/D 1.520

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4FNO

DETAILS

Sigma Aldrich - 664111

Application
Attachment of isoxazolinones by displacement of fluoride provide naphthyridines on hydrogenolysis and cyclization.1
Packaging
5 g in glass bottle