cyclopentyl(phenyl)methanone

• ChemBase ID: 272371
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C(=O)(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C12H14O/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: VYDIMQRLNMMJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl(phenyl)methanone
• IUPAC Traditional name: cyclopentyl(phenyl)methanone
• Synonyms: Benzoylcyclopentane; Cyclopentyl phenyl ketone; cyclopentyl(phenyl)methanone; 苯基环戊基酮

Database IDs

• CAS Number: 5422-88-8
• EC Number: 226-548-2
• MDL Number: MFCD00001378
• Beilstein Number: 2045903
• PubChem SID: 164328281
• PubChem CID: 79464

CALCULATED PROPERTIES

• Acid pKa: 18.125975
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.199827
• LogD (pH = 7.4): 3.199827
• Log P: 3.199827
• Molar Refractivity: 53.062 cm^3
• Polarizability: 20.718319 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-140°C/16mm
• Flash Point: >110°C(230°F)
• Density: 1.036
• Refractive Index: 1.5440
• Hydrophobicity(logP): 3.053

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95%; 96%; 98%