methyl 2-chloro-4-iodopyridine-3-carboxylate

• ChemBase ID: 15482
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c1cnc(c(c1I)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1c(I)ccnc1Cl
• InChI: InChI=1S/C7H5ClINO2/c1-12-7(11)5-4(9)2-3-10-6(5)8/h2-3H,1H3
• InChIKey: FXGPTKSMXUWJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-iodopyridine-3-carboxylate
• Synonyms: 2-Chloro-4-iodonicotinic acid methyl ester; Methyl 2-chloro-4-iodopyridine-3-carboxylate; Methyl 2-chloro-4-iodonicotinate; 2-Chloro-4-iodo-nicotinic acid methyl ester; 2-Chloro-4-iodo-nicotinic acid methyl ester; Methyl 2-chloro-iodonicotinate; Methyl 2-chloro-4-iodopyridine-3-carboxylate; 2-Chloro-4-iodo-nicotinic acid methyl ester

Database IDs

• CAS Number: 185041-05-8
• MDL Number: MFCD04039871
• PubChem SID: 160978789
• PubChem CID: 10851565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5122166
• LogD (pH = 7.4): 2.5122166
• Log P: 2.5122166
• Molar Refractivity: 55.155 cm^3
• Polarizability: 21.281166 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C; 81-85°C; 84.9-85.4°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: 26-37-60
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClINO2

DETAILS

Sigma Aldrich - ADE000251

Other Notes
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Legal Information
Product of Adesis

Sigma Aldrich - 751812

Packaging
1 g in glass bottle