1-(4-chlorophenyl)propan-1-ol

• ChemBase ID: 264426
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(ccc(cc1)Cl)C(O)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
• InChIKey: TXAWBKBMGZKBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)propan-1-ol
• Synonyms: 1-(4-chlorophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD00021913
• PubChem SID: 164320336
• PubChem CID: 83774

CALCULATED PROPERTIES

• Acid pKa: 14.451255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7490382
• LogD (pH = 7.4): 2.7490382
• Log P: 2.7490382
• Molar Refractivity: 46.6215 cm^3
• Polarizability: 18.325293 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%