3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol

• ChemBase ID: 51591
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: c1(c(ncc(c1)F)Cl)CCCO
• Canonical SMILES: OCCCc1cc(F)cnc1Cl
• InChI: InChI=1S/C8H9ClFNO/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,1-3H2
• InChIKey: KMOGHFQZGPOKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
• Synonyms: 3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol; 3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol

Database IDs

• CAS Number: 1228666-38-3
• MDL Number: MFCD16628227
• PubChem SID: 162056354
• PubChem CID: 49761579

CALCULATED PROPERTIES

• Acid pKa: 15.963231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6883771
• LogD (pH = 7.4): 1.6883773
• Log P: 1.6883773
• Molar Refractivity: 46.1555 cm^3
• Polarizability: 17.19312 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9ClFNO

DETAILS

Sigma Aldrich - ADE000131

Other Notes
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