3-(3-chlorophenyl)propan-1-ol

• ChemBase ID: 292024
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: OCCCc1cccc(Cl)c1
• Canonical SMILES: OCCCc1cccc(c1)Cl
• InChI: InChI=1S/C9H11ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,2,4,6H2
• InChIKey: XPEMWIXPCKLTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 3-(3-chlorophenyl)propan-1-ol
• Synonyms: 3-(3-Chlorophenyl)propan-1-ol

Database IDs

• CAS Number: 22991-03-3
• MDL Number: MFCD09028713
• PubChem SID: 180677555
• PubChem CID: 9989667

CALCULATED PROPERTIES

• Acid pKa: 15.963385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5431707
• LogD (pH = 7.4): 2.5431707
• Log P: 2.5431707
• Molar Refractivity: 47.0347 cm^3
• Polarizability: 18.25455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%