5-bromo-2-chloro-3-(dimethoxymethyl)pyridine

• ChemBase ID: 23782
• Molecular Formular: C8H9BrClNO2
• Molecular Mass: 266.51956
• Monoisotopic Mass: 264.95051821
• SMILES: c1(cnc(c(c1)C(OC)OC)Cl)Br
• Canonical SMILES: COC(c1cc(Br)cnc1Cl)OC
• InChI: InChI=1S/C8H9BrClNO2/c1-12-8(13-2)6-3-5(9)4-11-7(6)10/h3-4,8H,1-2H3
• InChIKey: NXUPENSPQULNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-3-(dimethoxymethyl)pyridine
• IUPAC Traditional name: 5-bromo-2-chloro-3-(dimethoxymethyl)pyridine
• Synonyms: 5-Bromo-2-chloro-3-dimethoxymethyl-pyridine; 5-Bromo-2-chloro-3-dimethoxymethyl-pyridine

Database IDs

• CAS Number: 928653-74-1
• MDL Number: MFCD08741522
• PubChem SID: 160987089
• PubChem CID: 24229207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.503227
• LogD (pH = 7.4): 2.5032272
• Log P: 2.5032272
• Molar Refractivity: 54.7382 cm^3
• Polarizability: 21.284508 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%; 98%
• Empirical Formula (Hill Notation): C8H9BrClNO2

DETAILS

Sigma Aldrich - ADE000409

Other Notes
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