2-fluoropyridine-4-carboxylic acid

• ChemBase ID: 7544
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1c(nccc1C(=O)O)F
• Canonical SMILES: Fc1nccc(c1)C(=O)O
• InChI: InChI=1S/C6H4FNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
• InChIKey: JMPFWDWYGOWUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-fluoropyridine-4-carboxylic acid
• Synonyms: 2-Fluoropyridine-4-carboxylic acid; 2-Fluoroisonicotinic acid; 2-Fluoro-4-pyridinecarboxylic acid; 2-Fluoro-4-pyridinecarboxylic acid; 2-Fluoropyridine-4-carboxylic acid; 4-Carboxy-2-fluoropyridine; 2-Fluoroisonicotinic acid; 2-fluoropyridine-4-carboxylic acid; 2-氟吡啶-4-羧酸; 2-氟异烟酸; 2-氟-4-吡啶羧酸

Database IDs

• CAS Number: 171178-43-1; 402-65-3
• MDL Number: MFCD02181194
• PubChem SID: 24881475; 160970851
• PubChem CID: 345360

CALCULATED PROPERTIES

• Acid pKa: 3.5594327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9846805
• LogD (pH = 7.4): -2.406981
• Log P: 0.9497889
• Molar Refractivity: 32.3884 cm^3
• Polarizability: 11.605373 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 195-197°C; 195-497°C; 200 °C (dec.)(lit.); 200°C
• Hydrophobicity(logP): 0.985

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4FNO2

DETAILS

Sigma Aldrich - 593885

Packaging
250 mg in glass bottle