1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)benzene

• ChemBase ID: 156943
• Molecular Formular: C12H2Br8O
• Molecular Mass: 801.37568
• Monoisotopic Mass: 793.35726068
• SMILES: c1c(c(cc(c1Br)Br)Br)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c(cc1Oc1c(Br)c(Br)c(c(c1Br)Br)Br)Br
• InChI: InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H
• InChIKey: RTUZOQFRIPIWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-(2,4,5-tribromophenoxy)benzene
• Synonyms: 2,2′,3,4,4′,5,5′,6-OctaBDE; PBDE 203; 2,2′,3,4,4′,5,5′,6-Octabromodiphenyl ether solution; BDE No 203 solution; 2,2′,3,4,4′,5,5′,6-八溴二苯醚 溶液; BDE No 203 溶液

Database IDs

• CAS Number: 337513-72-1
• EC Number: 208-759-1
• MDL Number: MFCD08435929
• PubChem SID: 162251080; 24860434
• PubChem CID: 36160

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.623554
• LogD (pH = 7.4): 9.623554
• Log P: 9.623554
• Molar Refractivity: 113.2812 cm^3
• Polarizability: 45.496662 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; -12 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 50 μg/mL in isooctane
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12H2Br8O