(2,3,5-trichloropyridin-4-yl)methanol

• ChemBase ID: 43334
• Molecular Formular: C6H4Cl3NO
• Molecular Mass: 212.46106
• Monoisotopic Mass: 210.93584679
• SMILES: c1(c(c(ncc1Cl)Cl)Cl)CO
• Canonical SMILES: OCc1c(Cl)cnc(c1Cl)Cl
• InChI: InChI=1S/C6H4Cl3NO/c7-4-1-10-6(9)5(8)3(4)2-11/h1,11H,2H2
• InChIKey: BLYGPJRHCYGHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5-trichloropyridin-4-yl)methanol
• IUPAC Traditional name: (2,3,5-trichloropyridin-4-yl)methanol
• Synonyms: (2,3,5-Trichloro-4-pyridinyl)methanol

Database IDs

• CAS Number: 1147979-44-9
• MDL Number: MFCD12025893
• PubChem SID: 162048097
• PubChem CID: 40148080

CALCULATED PROPERTIES

• Acid pKa: 14.141153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0205348
• LogD (pH = 7.4): 2.0205348
• Log P: 2.0205348
• Molar Refractivity: 46.1927 cm^3
• Polarizability: 17.823465 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%