1-chloro-4-[2-(4-chlorophenyl)ethynyl]benzene

• ChemBase ID: 796221
• Molecular Formular: C14H8Cl2
• Molecular Mass: 247.11932
• Monoisotopic Mass: 246.00030562
• SMILES: c1(ccc(cc1)C#Cc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H8Cl2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H
• InChIKey: QFRLNLXZHMUYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[2-(4-chlorophenyl)ethynyl]benzene
• IUPAC Traditional name: 1-chloro-4-[2-(4-chlorophenyl)ethynyl]benzene
• Synonyms: 1-chloro-4-[2-(4-chlorophenyl)ethynyl]benzene

Database IDs

• CAS Number: 1820-42-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3024044
• LogD (pH = 7.4): 5.3024044
• Log P: 5.3024044
• Molar Refractivity: 63.5042 cm^3
• Polarizability: 26.20215 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%