5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 22550
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: C(=O)(c1cc(cnc1)F)O
• Canonical SMILES: OC(=O)c1cc(F)cnc1
• InChI: InChI=1S/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
• InChIKey: BXZSBDDOYIWMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-fluoropyridine-3-carboxylic acid
• Synonyms: 5-Fluoronicotinic acid; 5-Fluoropyridine-3-carboxylic acid; 5-Fluoronicotinic acid; 5-Fluoropyridine-3-carboxylic acid; 5-fluoropyridine-3-carboxylic acid

Database IDs

• CAS Number: 402-66-4
• MDL Number: MFCD01318537
• PubChem SID: 160985857
• PubChem CID: 120232

CALCULATED PROPERTIES

• Acid pKa: 3.6849306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2605546
• LogD (pH = 7.4): -2.7568479
• Log P: 0.55585825
• Molar Refractivity: 31.3737 cm^3
• Polarizability: 11.605794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-198 °C; 193-199°C
• Hydrophobicity(logP): 0.985

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• RTECS: US5745250
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 734233

Packaging
1 g in glass bottle