2-chloro-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 23773
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(cnc(c(c1)C(=O)O)Cl)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11)
• InChIKey: WMADTZFXZAITIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-fluoropyridine-3-carboxylic acid
• Synonyms: 2-Chloro-5-fluoropyridine-3-carboxylic acid; 2-Chloro-5-fluoronicotinic acid 98%; 2-chloro-5-fluoropyridine-3-carboxylic acid; 2-Chloro-5-fluoronicotinic acid; 2-Chloro-5-fluoro-nicotinic acid; 2-Chloro-5-fluoronicotinic acid; 2-Chloro-5-fluoropyridine-3-carboxylic acid; 2-氯-5-氟烟酸; 2-氯-5-氟吡啶-3-羧酸

Database IDs

• CAS Number: 38186-88-8; 139911-30-1
• MDL Number: MFCD03092932
• PubChem SID: 160987080
• PubChem CID: 11435243

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.54530585
• LogD (pH = 7.4): -1.9735749
• Log P: 1.3800801
• Molar Refractivity: 37.2398 cm^3
• Polarizability: 13.670297 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.568859
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 141-142°C; 143 - 144°C; 143-144 °C
• Hydrophobicity(logP): 1.113

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 7/9-24/25-26-36/37-38-51
• 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%; 95+%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H3ClFNO2

DETAILS

Sigma Aldrich - 697338

Packaging
1 g in glass bottle