2-[(E)-2-(2-bromo-5-chlorophenyl)ethenyl]phenyl acetate

• ChemBase ID: 158989
• Molecular Formular: C16H12BrClO2
• Molecular Mass: 351.62228
• Monoisotopic Mass: 349.9709193
• SMILES: c1cccc(c1OC(=O)C)/C=C/c1c(ccc(c1)Cl)Br
• Canonical SMILES: CC(=O)Oc1ccccc1/C=C/c1cc(Cl)ccc1Br
• InChI: InChI=1S/C16H12BrClO2/c1-11(19)20-16-5-3-2-4-12(16)6-7-13-10-14(18)8-9-15(13)17/h2-10H,1H3/b7-6+
• InChIKey: HLFSLKCOGBEHAK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2-bromo-5-chlorophenyl)ethenyl]phenyl acetate
• IUPAC Traditional name: 2-[(E)-2-(2-bromo-5-chlorophenyl)ethenyl]phenyl acetate
• Synonyms: 2-[(1E)-2-(2-Bromo-5-chlorophenyl)ethenyl]phenol 1-Acetate; trans-2-Acetoxy-2’-bromo-5’-chlorostilbene; (E)-2-Acetoxy-2'-bromo-5'-chlorostilbene

Database IDs

• CAS Number: 1000890-01-6
• PubChem SID: 162253124
• PubChem CID: 59381228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.293145
• LogD (pH = 7.4): 5.293145
• Log P: 5.293145
• Molar Refractivity: 85.0728 cm^3
• Polarizability: 32.550625 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A164450

Intermediate in the preparation of Asenapine.