1-chloro-3-(4-chlorophenoxy)benzene

• ChemBase ID: 68445
• Molecular Formular: C12H8Cl2O
• Molecular Mass: 239.09732
• Monoisotopic Mass: 237.99522024
• SMILES: c1(cc(ccc1)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H
• InChIKey: HPRGYUWRGCTBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(4-chlorophenoxy)benzene
• IUPAC Traditional name: 1-chloro-3-(4-chlorophenoxy)benzene
• Synonyms: 1-Chloro-3-(4-chlorophenoxy)benzene; 3,4'-Dichlorodiphenyl ether

Database IDs

• CAS Number: 6842-62-2
• MDL Number: MFCD00043876
• PubChem SID: 162034176
• PubChem CID: 81283

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6816225
• LogD (pH = 7.4): 4.6816225
• Log P: 4.6816225
• Molar Refractivity: 61.9084 cm^3
• Polarizability: 24.38134 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%