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

• ChemBase ID: 157009
• Molecular Formular: C12HBr9O
• Molecular Mass: 880.27174
• Monoisotopic Mass: 871.26777265
• SMILES: c1c(c(c(c(c1Br)Br)Br)Br)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1cc(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H
• InChIKey: CYRHBNRLQMLULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene
• Synonyms: 2,2′,3,3′,4,4′,5,5′,6-NonaBDE; PBDE 206; 2,2′,3,3′,4,4′,5,5′,6-Nonabromodiphenyl ether solution; BDE No 206 solution; 2,2′,3,3′,4,4′,5,5′,6-九溴二苯醚 溶液; BDE No 206 溶液

Database IDs

• CAS Number: 63387-28-0
• EC Number: 208-759-1
• MDL Number: MFCD01941099
• PubChem SID: 24860438; 162251146
• PubChem CID: 45472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.392306
• LogD (pH = 7.4): 10.392306
• Log P: 10.392306
• Molar Refractivity: 120.904 cm^3
• Polarizability: 48.78091 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): C12HBr9O