1-(3-chloro-1-phenylpropoxy)-2-methylbenzene

• ChemBase ID: 164559
• Molecular Formular: C16H17ClO
• Molecular Mass: 260.75858
• Monoisotopic Mass: 260.09679284
• SMILES: c1cccc(c1)C(CCCl)Oc1ccccc1C
• Canonical SMILES: ClCCC(c1ccccc1)Oc1ccccc1C
• InChI: InChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3
• InChIKey: SQDWIPMYVBCJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
• Synonyms: 1-(3-Chloro-1-phenylpropoxy)-2-methyl-benzene; rac 3-Chloro-1-phenyl-1-(2-methylphenoxy)propane

Database IDs

• CAS Number: 881995-47-7
• PubChem SID: 162258694
• PubChem CID: 14054163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8376856
• LogD (pH = 7.4): 4.8376856
• Log P: 4.8376856
• Molar Refractivity: 76.0539 cm^3
• Polarizability: 29.708866 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - C379564

An intermediate of racemic Atomoxetine.