methyl 6-fluoropyridine-2-carboxylate

• ChemBase ID: 141679
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: COC(=O)c1cccc(n1)F
• Canonical SMILES: COC(=O)c1cccc(n1)F
• InChI: InChI=1S/C7H6FNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
• InChIKey: NMRCOWOPRPIBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-fluoropyridine-2-carboxylate
• Synonyms: Methyl 6-fluoropicolinate; Methyl 6-fluoropyridine-2-carboxylate; 6-氟吡啶甲酸甲酯; 2-氟吡啶-6-甲酸甲酯

Database IDs

• CAS Number: 455-71-0
• MDL Number: MFCD11110421
• PubChem SID: 162235913
• PubChem CID: 44181855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4815333
• LogD (pH = 7.4): 1.4815333
• Log P: 1.4815333
• Molar Refractivity: 36.7855 cm^3
• Polarizability: 13.643009 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 697842

Packaging
250 mg in glass bottle