5-bromo-2-iodopyridin-3-yl acetate

• ChemBase ID: 32443
• Molecular Formular: C7H5BrINO2
• Molecular Mass: 341.92857
• Monoisotopic Mass: 340.85483841
• SMILES: c1(cnc(c(c1)OC(=O)C)I)Br
• Canonical SMILES: CC(=O)Oc1cc(Br)cnc1I
• InChI: InChI=1S/C7H5BrINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3
• InChIKey: WQSPIUWOXFHIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodopyridin-3-yl acetate
• IUPAC Traditional name: 5-bromo-2-iodopyridin-3-yl acetate
• Synonyms: 5-Bromo-2-iodopyridin-3-yl acetate; 5-Bromo-2-iodopyridin-3-yl acetate

Database IDs

• CAS Number: 1045858-04-5
• MDL Number: MFCD11052836
• PubChem SID: 160995750
• PubChem CID: 45361732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0931191
• LogD (pH = 7.4): 2.0931191
• Log P: 2.0931191
• Molar Refractivity: 55.7269 cm^3
• Polarizability: 22.453537 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5BrINO2

DETAILS

Sigma Aldrich - ADE000446

Other Notes
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