3-fluoropyridine-4-carboxylic acid

• ChemBase ID: 11727
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: C(=O)(c1ccncc1F)O
• Canonical SMILES: OC(=O)c1ccncc1F
• InChI: InChI=1S/C6H4FNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-fluoropyridine-4-carboxylic acid
• Synonyms: 3-Fluoropyridine-4-carboxylic acid; 3-Fluoroisonicotinic acid; 3-Fluoropyridine-4-carboxylic acid; 4-Carboxy-3-fluoropyridine; 3-Fluoroisonicotinic acid; 3-Fluoro-4-pyridinecarboxylic acid; 3-fluoropyridine-4-carboxylic acid; 3-氟吡啶-4-羧酸; 3-氟异烟酸; 3-氟吡啶-4-甲酸

Database IDs

• CAS Number: 131307-35-2; 393-53-3
• EC Number: 000-000-0
• MDL Number: MFCD03789251
• Beilstein Number: 383678
• PubChem SID: 160975034; 24882974
• PubChem CID: 345361

CALCULATED PROPERTIES

• Acid pKa: 4.392912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.582475
• LogD (pH = 7.4): -2.3377576
• Log P: 0.55585825
• Molar Refractivity: 31.3737 cm^3
• Polarizability: 11.606624 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C(dec); 251-254(dec.)°C; 251-254°C dec.
• Hydrophobicity(logP): 0.591

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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 - 638757

Packaging
1, 10 g in glass bottle