2-fluoropyridine-3-carboxylic acid

• ChemBase ID: 7388
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1cnc(c(c1)C(=O)O)F
• Canonical SMILES: OC(=O)c1cccnc1F
• InChI: InChI=1S/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
• InChIKey: LLLVHTWJGWNRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoropyridine-3-carboxylic acid
• Synonyms: 2-Fluoronicotinic acid; 2-Fluoropyridine-3-carboxylic acid; 3-Carboxy-2-fluoropyridine; 2-Fluoronicotinic acid 97%; 2-Fluoro-3-pyridinecarboxylic acid; 2-Fluoronicotinic acid; 2-Fluoro-3-pyridinecarboxylic acid; 2-Fluoronicotinic acid; 2-氟烟酸; 2-氟-3-吡啶羧酸; 2-氟烟酸

Database IDs

• CAS Number: 393-55-5; 393-53-3
• EC Number: 206-888-8
• MDL Number: MFCD00040744
• Beilstein Number: 3612
• PubChem SID: 24881334; 160970695
• PubChem CID: 96089

CALCULATED PROPERTIES

• Acid pKa: 4.5129223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.078628875
• LogD (pH = 7.4): -1.848714
• Log P: 0.9497889
• Molar Refractivity: 32.3884 cm^3
• Polarizability: 11.606404 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C(lit.); 161-166°C; 168-170°C; ca 170°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 593176

Packaging
1, 5 g in glass bottle