3-phenylcycloheptan-1-ol

• ChemBase ID: 245634
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C1(CC(O)CCCC1)c1ccccc1
• Canonical SMILES: OC1CCCCC(C1)c1ccccc1
• InChI: InChI=1S/C13H18O/c14-13-9-5-4-8-12(10-13)11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2
• InChIKey: PWEFIUJVBSBVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcycloheptan-1-ol
• IUPAC Traditional name: 3-phenylcycloheptan-1-ol
• Synonyms: 3-phenylcycloheptan-1-ol

Database IDs

• MDL Number: MFCD20341405
• PubChem SID: 164301544
• PubChem CID: 64513241

CALCULATED PROPERTIES

• Acid pKa: 15.241639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1460853
• LogD (pH = 7.4): 3.1460853
• Log P: 3.1460853
• Molar Refractivity: 58.5201 cm^3
• Polarizability: 23.056805 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%