3-chloro-5-(dimethoxymethyl)pyridine

• ChemBase ID: 22336
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1c(cc(cn1)C(OC)OC)Cl
• Canonical SMILES: COC(c1cncc(c1)Cl)OC
• InChI: InChI=1S/C8H10ClNO2/c1-11-8(12-2)6-3-7(9)5-10-4-6/h3-5,8H,1-2H3
• InChIKey: PHIZFDWNWYNBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(dimethoxymethyl)pyridine
• IUPAC Traditional name: 3-chloro-5-(dimethoxymethyl)pyridine
• Synonyms: 3-Chloro-5-dimethoxymethyl-pyridine; 3-Chloro-5-dimethoxymethyl-pyridine

Database IDs

• CAS Number: 879326-81-5
• MDL Number: MFCD08457774
• PubChem SID: 160985643
• PubChem CID: 24229180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5137411
• LogD (pH = 7.4): 1.5142903
• Log P: 1.5142974
• Molar Refractivity: 46.0541 cm^3
• Polarizability: 18.25813 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): C8H10ClNO2

DETAILS

Sigma Aldrich - ADE000372

Other Notes
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