6-fluoropyridine-3-carboxylic acid

• ChemBase ID: 10407
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1(cnc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C6H4FNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
• InChIKey: UJDLCTNVHJEBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-fluoropyridine-3-carboxylic acid
• Synonyms: 6-fluoropyridine-3-carboxylic acid; 6-Fluoronicotinic acid; 6-Fluoronicotinic acid; 2-Fluoropyridine-5-carboxylic acid; 6-Fluoropyridine-3-carboxylic acid; 5-Carboxy-2-fluoropyridine; 3-Carboxy-6-fluoropyridine; 6-Fluoronicotinic acid 98%; 2-Fluoro-5-pyridinecarboxylic acid; 6-Fluoronicotinic acid; 6-Fluoropyridine-3-carboxylic acid; 6-氟烟酸; 6-氟吡啶-3-羧酸

Database IDs

• CAS Number: 403-45-2
• MDL Number: MFCD01859863
• PubChem SID: 160973714; 24881470
• PubChem CID: 242819

CALCULATED PROPERTIES

• Acid pKa: 3.7481492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8024981
• LogD (pH = 7.4): -2.3356407
• Log P: 0.9497889
• Molar Refractivity: 32.3884 cm^3
• Polarizability: 11.604815 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 148°C; 144-148 °C(lit.); 144-148°C; 144-148°C; 146-147°C
• Hydrophobicity(logP): 0.943

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4FNO2

DETAILS

Sigma Aldrich - 593761

Packaging
250 mg in glass bottle