2-[2-(4-chlorophenyl)(1,1-2H2)ethyl](2H3)oxirane

• ChemBase ID: 164545
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c1(ccc(cc1)CCC1CO1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCC1OC1
• InChI: InChI=1S/C10H11ClO/c11-9-4-1-8(2-5-9)3-6-10-7-12-10/h1-2,4-5,10H,3,6-7H2
• InChIKey: XGQOGVGIYGXEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)(1,1-^2H₂)ethyl](^2H₃)oxirane
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)(1,1-^2H₂)ethyl](^2H₃)oxirane
• Synonyms: 2-[2-(4-Chloro-phenyl)ethyl]oxirane-d5; 4-Chlorophenyl-1,2-epoxybutane-d5

Database IDs

• CAS Number: 1189717-28-9
• PubChem SID: 162258680
• PubChem CID: 45038659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0745392
• LogD (pH = 7.4): 3.0745392
• Log P: 3.0745392
• Molar Refractivity: 49.4871 cm^3
• Polarizability: 19.438171 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide
• Apperance: Colorless Oil