1-chloro-4-[(E)-2-phenylethenyl]benzene

• ChemBase ID: 58454
• Molecular Formular: C14H11Cl
• Molecular Mass: 214.69014
• Monoisotopic Mass: 214.05492803
• SMILES: c1ccc(cc1)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H11Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+
• InChIKey: TTYKTMUIQGPMMH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(E)-2-phenylethenyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(E)-2-phenylethenyl]benzene
• Synonyms: 1-Chloro-4-[(E)-2-phenylvinyl]benzene

Database IDs

• CAS Number: 4714-23-2
• MDL Number: MFCD00016344
• PubChem SID: 162063217
• PubChem CID: 5376091

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9171314
• LogD (pH = 7.4): 4.9171314
• Log P: 4.9171314
• Molar Refractivity: 66.3176 cm^3
• Polarizability: 25.42005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false