1-chloro-4-(2-chloroethoxy)benzene

• ChemBase ID: 813313
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(ccc(cc1)OCCCl)Cl
• Canonical SMILES: ClCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: DFJCCNZMGVNBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-chloroethoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(2-chloroethoxy)benzene
• Synonyms: 1-CHLORO-4-(2-CHLOROETHOXY)BENZENE

Database IDs

• CAS Number: 13001-28-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.084109
• LogD (pH = 7.4): 3.084109
• Log P: 3.084109
• Molar Refractivity: 46.6693 cm^3
• Polarizability: 18.40036 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%