[2,3-dichloro-5-(trifluoromethyl)pyridin-4-yl]methanol

• ChemBase ID: 43477
• Molecular Formular: C7H4Cl2F3NO
• Molecular Mass: 246.0139696
• Monoisotopic Mass: 244.96220377
• SMILES: c1(c(c(c(nc1)Cl)Cl)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3NO/c8-5-3(2-14)4(7(10,11)12)1-13-6(5)9/h1,14H,2H2
• InChIKey: KPKSXPWHKRAFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-dichloro-5-(trifluoromethyl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2,3-dichloro-5-(trifluoromethyl)pyridin-4-yl]methanol
• Synonyms: [2,3-dichloro-5-(trifluoromethyl)-4-pyridinyl]methanol; [2,3-Dichloro-5-(trifluoromethyl)-4-pyridinyl]-methanol

Database IDs

• MDL Number: MFCD12025911
• PubChem SID: 162048240
• PubChem CID: 45588255

CALCULATED PROPERTIES

• Acid pKa: 14.135829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2943387
• LogD (pH = 7.4): 2.2943385
• Log P: 2.2943387
• Molar Refractivity: 47.3616 cm^3
• Polarizability: 17.34417 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%