3-fluoropyridine-4-carbaldehyde

• ChemBase ID: 59452
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: c1c(c(ccn1)C=O)F
• Canonical SMILES: O=Cc1ccncc1F
• InChI: InChI=1S/C6H4FNO/c7-6-3-8-2-1-5(6)4-9/h1-4H
• InChIKey: KLKQXQXSZCNWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-4-carbaldehyde
• IUPAC Traditional name: 3-fluoropyridine-4-carbaldehyde
• Synonyms: 3-Fluoropyridine-4-carboxaldehyde; 3-Fluoro-4-formylpyridine; 3-Fluoroisonicotinaldehyde; 3-Fluoro-4-pyridinecarbaldehyde; 3-Fluoroisonicotinaldehyde; 3-Fluoro-4-pyridinecarbaldehyde; 3-氟-4-吡啶甲醛

Database IDs

• CAS Number: 40273-47-0
• MDL Number: MFCD06410686
• PubChem SID: 24883331; 162064215
• PubChem CID: 2763003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6107583
• LogD (pH = 7.4): 0.61077744
• Log P: 0.6107777
• Molar Refractivity: 30.7015 cm^3
• Polarizability: 11.069625 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/25 mmHg(lit.); 70°C/25mm
• Flash Point: 152.6 °F; 67 °C; 67°C
• Density: 1.255; 1.2550 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.5170(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-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 - 644315

Packaging
1, 5 g in glass bottle