(2-chloro-3-fluoropyridin-4-yl)methanol

• ChemBase ID: 53692
• Molecular Formular: C6H5ClFNO
• Molecular Mass: 161.5614032
• Monoisotopic Mass: 161.00436969
• SMILES: C(O)c1c(c(ncc1)Cl)F
• Canonical SMILES: OCc1ccnc(c1F)Cl
• InChI: InChI=1S/C6H5ClFNO/c7-6-5(8)4(3-10)1-2-9-6/h1-2,10H,3H2
• InChIKey: GMUIRRXRGQQTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-fluoropyridin-4-yl)methanol
• IUPAC Traditional name: (2-chloro-3-fluoropyridin-4-yl)methanol
• Synonyms: (2-Chloro-3-fluoropyridin-4-yl)methanol; (2-Chloro-3-fluoropyridin-2-yl)methanol; 2-Chloro-3-fluoro-4-(hydroxymethyl)pyridine

Database IDs

• CAS Number: 946127-54-4
• MDL Number: MFCD11045047
• PubChem SID: 162058455
• PubChem CID: 54759140

CALCULATED PROPERTIES

• Acid pKa: 14.230051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95514727
• LogD (pH = 7.4): 0.9551473
• Log P: 0.9551474
• Molar Refractivity: 36.7995 cm^3
• Polarizability: 13.663536 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C

Safety Information

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

Product Information

• Purity: 97%