2-chloro-4-iodopyridine-3-carboxylic acid

• ChemBase ID: 23710
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1cnc(c(c1I)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(I)ccnc1Cl
• InChI: InChI=1S/C6H3ClINO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: XOMBFOCJXYZRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-iodopyridine-3-carboxylic acid
• Synonyms: 2-Chloro-4-iodonicotinic acid; 2-Chloro-4-iodo-nicotinic acid; 2-Chloro-4-iodonicotinic acid; 2-Chloro-4-iodopyridine-3-carboxylic acid; 2-CHLORO-4-IODONICOTINIC ACID; 2-氯-4-碘烟酸; 2-氯-4-碘烟酸; 2-氯-4-碘吡啶-3-羧酸

Database IDs

• CAS Number: 544671-78-5
• MDL Number: MFCD05663520
• PubChem SID: 160987017
• PubChem CID: 17750174

CALCULATED PROPERTIES

• Acid pKa: 3.5184693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19237898
• LogD (pH = 7.4): -1.2034746
• Log P: 2.1663227
• Molar Refractivity: 50.3859 cm^3
• Polarizability: 19.28922 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-167 °C; 162-167°C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClINO2

DETAILS

Sigma Aldrich - 723290

Packaging
1 g in glass bottle