5-chloropyridine-2-carboxylic acid

• ChemBase ID: 15244
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: n1c(C(=O)O)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C6H4ClNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
• InChIKey: GJLOKYIYZIOIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloropyridine-2-carboxylic acid
• Synonyms: 5-Chloro-2-pyridinecarboxylic acid; 2-Carboxy-5-chloropyridine; 5-Chloropicolinic acid; 5-Chloropyridine-2-carboxylic acid; 5-Chloro-2-picolinic acid; 5-Chloropyridine-2-carboxylic acid; 5-氯吡啶-2-羧酸

Database IDs

• CAS Number: 86873-60-1
• MDL Number: MFCD04114192
• PubChem SID: 160978551
• PubChem CID: 2762872

CALCULATED PROPERTIES

• Acid pKa: 3.887793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43116948
• LogD (pH = 7.4): -1.9152312
• Log P: 1.4030513
• Molar Refractivity: 35.5901 cm^3
• Polarizability: 13.7690525 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-171°C; 169 - 171 °C; 171.5-172°C
• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• 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%