5-chloropyridine-3-carboxylic acid

• ChemBase ID: 19127
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(cncc(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)cnc1
• InChI: InChI=1S/C6H4ClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
• InChIKey: XYLPLVUYPAPCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloropyridine-3-carboxylic acid
• Synonyms: 5-Chloropyridine-3-carboxylic acid; 3-Carboxy-5-chloropyridine; 5-Chloronicotinic acid; 5-Chloro-3-pyridinecarboxylic acid; 5-Chloronicotinic acid; 5-Chloro-nicotinic acid; 5-氯烟酸

Database IDs

• CAS Number: 22620-27-5
• EC Number: None
• MDL Number: MFCD00128901
• PubChem SID: 160982434
• PubChem CID: 247986

CALCULATED PROPERTIES

• Acid pKa: 3.7131078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.781716
• LogD (pH = 7.4): -2.2882364
• Log P: 1.017201
• Molar Refractivity: 35.9621 cm^3
• Polarizability: 13.761865 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C; 169-171°C
• Partition Coefficient: 0.978

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 95+%; 97%; 98%