(2,2,2-trichloro-1-methoxyethyl)benzene

• ChemBase ID: 83409
• Molecular Formular: C9H9Cl3O
• Molecular Mass: 239.52616
• Monoisotopic Mass: 237.97189795
• SMILES: ClC(C(c1ccccc1)OC)(Cl)Cl
• Canonical SMILES: COC(C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C9H9Cl3O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: JNRMPRMOUOJGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trichloro-1-methoxyethyl)benzene
• IUPAC Traditional name: (2,2,2-trichloro-1-methoxyethyl)benzene
• Synonyms: 1-(2,2,2-trichloro-1-methoxyethyl)benzene

Database IDs

• MDL Number: MFCD00100738
• PubChem SID: 162070527
• PubChem CID: 2780249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4839456
• LogD (pH = 7.4): 3.4839456
• Log P: 3.4839456
• Molar Refractivity: 57.2498 cm^3
• Polarizability: 22.121687 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true