1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

• ChemBase ID: 156984
• Molecular Formular: C12H5Br5O
• Molecular Mass: 564.6875
• Monoisotopic Mass: 559.62572478
• SMILES: c1cc(c(cc1Br)Br)Oc1cc(c(cc1Br)Br)Br
• Canonical SMILES: Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br
• InChI: InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
• InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
• IUPAC Traditional name: pentabromodiphenyl ether
• Synonyms: 2,2′,4,4′,5-PentaBDE; PBDE 99; 2,2′,4,4′,5-Pentabromodiphenyl ether solution; BDE No 99 solution; 2,2′,4,4′,5-五溴二苯醚 溶液

Database IDs

• CAS Number: 60348-60-9
• EC Number: 208-759-1
• MDL Number: MFCD04112998
• PubChem SID: 24860420; 162251121
• PubChem CID: 36159

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.317296
• LogD (pH = 7.4): 7.317296
• Log P: 7.317296
• Molar Refractivity: 90.4128 cm^3
• Polarizability: 35.730892 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): C12H5Br5O