2-chloro-3-(dimethoxymethyl)-4-iodopyridine

• ChemBase ID: 33001
• Molecular Formular: C8H9ClINO2
• Molecular Mass: 313.52003
• Monoisotopic Mass: 312.93665421
• SMILES: c1cnc(c(c1I)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(I)ccnc1Cl)OC
• InChI: InChI=1S/C8H9ClINO2/c1-12-8(13-2)6-5(10)3-4-11-7(6)9/h3-4,8H,1-2H3
• InChIKey: HHPMMBWLNHTVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(dimethoxymethyl)-4-iodopyridine
• IUPAC Traditional name: 2-chloro-3-(dimethoxymethyl)-4-iodopyridine
• Synonyms: 2-Chloro-3-(dimethoxymethyl)-4-iodopyridine; 2-Chloro-3-(dimethoxymethyl)-4-iodopyridine

Database IDs

• CAS Number: 1142192-28-6
• MDL Number: MFCD12026751
• PubChem SID: 160996308
• PubChem CID: 46736869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6634185
• LogD (pH = 7.4): 2.663419
• Log P: 2.663419
• Molar Refractivity: 60.4779 cm^3
• Polarizability: 23.653902 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9ClINO2

DETAILS

Sigma Aldrich - ADE000613

Other Notes
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