5-(4-chlorophenoxy)pentan-1-ol

• ChemBase ID: 84751
• Molecular Formular: C11H15ClO2
• Molecular Mass: 214.6886
• Monoisotopic Mass: 214.0760574
• SMILES: Clc1ccc(cc1)OCCCCCO
• Canonical SMILES: OCCCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C11H15ClO2/c12-10-4-6-11(7-5-10)14-9-3-1-2-8-13/h4-7,13H,1-3,8-9H2
• InChIKey: RPTVYVVKNVSHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxy)pentan-1-ol
• IUPAC Traditional name: 5-(4-chlorophenoxy)pentan-1-ol
• Synonyms: 5-(4-Chlorophenoxy)pentan-1-ol

Database IDs

• CAS Number: 60222-71-1
• MDL Number: MFCD00143402
• PubChem SID: 162071867
• PubChem CID: 2794897

CALCULATED PROPERTIES

• Acid pKa: 16.843893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7514083
• LogD (pH = 7.4): 2.7514083
• Log P: 2.7514083
• Molar Refractivity: 57.7293 cm^3
• Polarizability: 22.693014 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful