1-(4-chlorophenyl)-4-methoxybenzene

• ChemBase ID: 292023
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: COc1ccc(c2ccc(Cl)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,1H3
• InChIKey: PUVSUQVVUYQOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-methoxybenzene
• Synonyms: 4-Chloro-4'-methoxy-1,1'-biphenyl

Database IDs

• CAS Number: 58970-19-7
• MDL Number: MFCD01318447
• PubChem SID: 180677554
• PubChem CID: 612791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0668445
• LogD (pH = 7.4): 4.0668445
• Log P: 4.0668445
• Molar Refractivity: 62.4622 cm^3
• Polarizability: 25.688974 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%