(4-chloro-5-fluoropyridin-2-yl)methanol

• ChemBase ID: 64967
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: c1(cnc(cc1Cl)CO)F
• Canonical SMILES: OCc1ncc(c(c1)Cl)F
• InChI: InChI=1S/C6H5ClFNO/c7-5-1-4(3-10)9-2-6(5)8/h1-2,10H,3H2
• InChIKey: VYGKQYHESCOCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-5-fluoropyridin-2-yl)methanol
• IUPAC Traditional name: (4-chloro-5-fluoropyridin-2-yl)methanol
• Synonyms: 4-Chloro-5-fluoro-2-pyridinemethanol; (4-Chloro-5-fluoropyridin-2-yl)methanol; 4-Chloro-5-fluoro-2-(hydroxymethyl)pyridine

Database IDs

• CAS Number: 113209-90-8
• MDL Number: MFCDN/A9953777; MFCD09953777
• PubChem SID: 162030706
• PubChem CID: 19791208

CALCULATED PROPERTIES

• Acid pKa: 14.099039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81639266
• LogD (pH = 7.4): 0.8164414
• Log P: 0.81644213
• Molar Refractivity: 35.216 cm^3
• Polarizability: 13.611105 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50°C
• Boiling Point: 231.2°C/760mm
• Flash Point: 93.6°C
• Density: 1.434
• Refractive Index: 1.5460

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%