4-[2-(4-chlorophenyl)propan-2-yl]phenol

• ChemBase ID: 113255
• Molecular Formular: C15H15ClO
• Molecular Mass: 246.732
• Monoisotopic Mass: 246.08114278
• SMILES: C(c1ccc(cc1)Cl)(c1ccc(cc1)O)(C)C
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C15H15ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,17H,1-2H3
• InChIKey: DZFKBLCZKBTIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)propan-2-yl]phenol
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)propan-2-yl]phenol
• Synonyms: 4-[1-(4-Chloro-phenyl)-1-methyl-ethyl]-phenol

Database IDs

• CAS Number: 1989-04-4
• MDL Number: MFCD00626162
• PubChem SID: 162098341
• PubChem CID: 1992009

CALCULATED PROPERTIES

• Acid pKa: 10.077002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.952574
• LogD (pH = 7.4): 4.951678
• Log P: 4.952585
• Molar Refractivity: 82.099 cm^3
• Polarizability: 27.8347 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.614

Product Information

• Purity: 95+%