1,2,3,4,5-pentabromo-6-ethenylbenzene

• ChemBase ID: 137366
• Molecular Formular: C8H3Br5
• Molecular Mass: 498.62942
• Monoisotopic Mass: 493.6151601
• SMILES: C=Cc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: C=Cc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C8H3Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H,1H2
• InChIKey: BMSUWQXMTMGEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-ethenylbenzene
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-ethenylbenzene
• Synonyms: 2,3,4,5,6-Pentabromostyrene; 2,3,4,5,6-五溴苯乙烯

Database IDs

• CAS Number: 53097-59-9
• MDL Number: MFCD00009888
• PubChem SID: 162231629
• PubChem CID: 104410

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.553711
• LogD (pH = 7.4): 6.553711
• Log P: 6.553711
• Molar Refractivity: 73.8583 cm^3
• Polarizability: 29.154978 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H3Br5