4-(cyclopent-2-en-1-yl)phenol

• ChemBase ID: 113256
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c1(C2C=CCC2)ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1CCC=C1
• InChI: InChI=1S/C11H12O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h1,3,5-9,12H,2,4H2
• InChIKey: UNOCLAHFRPOXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopent-2-en-1-yl)phenol
• IUPAC Traditional name: 4-(cyclopent-2-en-1-yl)phenol
• Synonyms: 4-Cyclopent-2-enyl-phenol

Database IDs

• CAS Number: 6627-84-5
• MDL Number: MFCD00546834
• PubChem SID: 162098751
• PubChem CID: 246763

CALCULATED PROPERTIES

• Acid pKa: 9.497863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.978136
• LogD (pH = 7.4): 2.9747465
• Log P: 2.9781795
• Molar Refractivity: 50.7461 cm^3
• Polarizability: 19.191565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.537

Product Information

• Purity: 95+%