3-(4-chlorophenyl)propan-1-ol

• ChemBase ID: 10678
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1c(ccc(c1)CCCO)Cl
• Canonical SMILES: OCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
• InChIKey: ZHBIWFGGIKFSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 3-(4-chlorophenyl)propan-1-ol
• Synonyms: 3-(4-chlorophenyl)propan-1-ol; 3-(4'-Chlorophenyl)propanol; 3-(4-Chlorophenyl)propanol 95%

Database IDs

• CAS Number: 6282-88-8
• MDL Number: MFCD00831102
• PubChem SID: 160973985
• PubChem CID: 221971

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• 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: 18.251648 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104°C/0.1mm; 140°C/ 10mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%