methyl 6-fluoropyridine-3-carboxylate

• ChemBase ID: 69274
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1c(ccc(n1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)F
• InChI: InChI=1S/C7H6FNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
• InChIKey: HLYBWNNPVXFCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-fluoropyridine-3-carboxylate
• Synonyms: Methyl 6-fluoropyridine-3-carboxylate; 6-Fluoro-3-(methoxycarbonyl)pyridine; Methyl 6-fluoronicotinate; Methyl 6-fluoropyridine-3-carboxylate; Methyl 6-fluoronicotinate; Methyl 6-fluoropyridine-3-carboxylate; 6-氟烟酸甲酯; 6-氟吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 1427-06-1
• MDL Number: MFCD03095098
• PubChem SID: 162035001
• PubChem CID: 13758765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2956829
• LogD (pH = 7.4): 1.2956829
• Log P: 1.2956829
• Molar Refractivity: 37.1575 cm^3
• Polarizability: 13.6369295 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C
• Flash Point: 208.4 °F; 98 °C; 98.9°C

Safety Information

• Storage Warning: Harmful/Corrosive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H6FNO2

DETAILS

Sigma Aldrich - 697850

Packaging
250 mg in glass bottle