(3,6-dichloro-5-methoxypyridin-2-yl)methanol

• ChemBase ID: 54607
• Molecular Formular: C7H7Cl2NO2
• Molecular Mass: 208.04198
• Monoisotopic Mass: 206.98538383
• SMILES: c1(c(nc(c(c1)OC)Cl)CO)Cl
• Canonical SMILES: COc1cc(Cl)c(nc1Cl)CO
• InChI: InChI=1S/C7H7Cl2NO2/c1-12-6-2-4(8)5(3-11)10-7(6)9/h2,11H,3H2,1H3
• InChIKey: HUUSBVJXKQZGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dichloro-5-methoxypyridin-2-yl)methanol
• IUPAC Traditional name: (3,6-dichloro-5-methoxypyridin-2-yl)methanol
• Synonyms: (3,6-Dichloro-5-methoxypyridin-2-yl)methanol; (3,6-Dichloro-5-methoxypyridin-2-yl)methanol

Database IDs

• MDL Number: MFCD18803517
• PubChem SID: 162059370
• PubChem CID: 50989225

CALCULATED PROPERTIES

• Acid pKa: 13.970019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3402907
• LogD (pH = 7.4): 1.3402907
• Log P: 1.3402908
• Molar Refractivity: 47.3289 cm^3
• Polarizability: 18.390444 Å^3
• Polar Surface Area: 42.35 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): C7H7Cl2NO2

DETAILS

Sigma Aldrich - ADE000218

Other Notes
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