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

• ChemBase ID: 156972
• Molecular Formular: C12H3Br7O
• Molecular Mass: 722.47962
• Monoisotopic Mass: 715.44674872
• SMILES: c1cc(c(cc1Br)Br)Oc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1ccc(c(c1)Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
• InChIKey: GVNRIAPLVGNZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-(2,4-dibromophenoxy)benzene
• Synonyms: 2,2′,3,4,4′,5,6-Hepta; PBDE 181; 2,2′,3,4,4′,5,6-Heptabromodiphenyl ether solution; BDE No 181 solution; 2,2′,3,4,4′,5,6-六溴二苯醚 溶液; BDE No 181 溶液

Database IDs

• CAS Number: 189084-67-1
• EC Number: 208-759-1
• MDL Number: MFCD09037730
• PubChem SID: 162251109; 24860431
• PubChem CID: 16212144

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.854801
• LogD (pH = 7.4): 8.854801
• Log P: 8.854801
• Molar Refractivity: 105.6584 cm^3
• Polarizability: 42.22848 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): C12H3Br7O