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

• ChemBase ID: 157743
• Molecular Formular: C8H5Br5
• Molecular Mass: 500.6453
• Monoisotopic Mass: 495.63081016
• SMILES: CCc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: CCc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
• InChIKey: FIAXCDIQXHJNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-ethylbenzene
• IUPAC Traditional name: pentabromoethylbenzene
• Synonyms: 2,3,4,5,6-Pentabromoethylbenzene; 2,3,4,5,6-五溴乙苯

Database IDs

• CAS Number: 85-22-3
• EC Number: 201-593-0
• MDL Number: MFCD00000061
• Beilstein Number: 3133073
• PubChem SID: 24863227; 162251880
• PubChem CID: 6800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.774999
• LogD (pH = 7.4): 6.774999
• Log P: 6.774999
• Molar Refractivity: 73.8142 cm^3
• Polarizability: 29.293907 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DA6639000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C8H5Br5