2-cyclopentylphenol

• ChemBase ID: 150582
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1ccc(c(c1)C1CCCC1)O
• Canonical SMILES: Oc1ccccc1C1CCCC1
• InChI: InChI=1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
• InChIKey: JHEKSKQMOBLXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylphenol
• IUPAC Traditional name: 2-cyclopentylphenol
• Synonyms: 2-Cyclopentylphenol; o-Cyclopentylphenol; 2-Cyclopentylphenol; NSC 407789; 2-Cyclopentylphenol; 2-环戊基苯酚

Database IDs

• CAS Number: 1518-84-9
• EC Number: 216-179-5
• MDL Number: MFCD00009952
• PubChem SID: 24854831; 162244743
• PubChem CID: 80285

CALCULATED PROPERTIES

• Acid pKa: 10.469209
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3400965
• LogD (pH = 7.4): 3.339733
• Log P: 3.340101
• Molar Refractivity: 49.6295 cm^3
• Polarizability: 19.349083 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-35 °C(lit.)
• Boiling Point: 148-150 °C/18 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.555(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: 95%
• Grade: technical grade
• Linear Formula: C5H9C6H4OH

DETAILS

Sigma Aldrich - 246867

Packaging
1 g in glass bottle

Toronto Research Chemicals - C988565

An intermediate of Penbutolol (P220500), an antihypertensive agent.

REFERENCES

• Janusz, J.M., et al.: J. Med. Chem., 41, 3102 (1998)