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

• ChemBase ID: 156985
• Molecular Formular: C12H4Br6O
• Molecular Mass: 643.58356
• Monoisotopic Mass: 637.53623675
• SMILES: c1c(c(cc(c1Br)Br)Br)Oc1cc(c(cc1Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br
• InChI: InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H
• InChIKey: RZXIRSKYBISPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
• IUPAC Traditional name: 1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
• Synonyms: BDE No 153 solution; 2,2′,4,4′,5,5′-HexaBDE; PBDE 153; 2,2′,4,4′,5,5′-Hexabromodiphenyl ether solution; 2,2′,4,4′,5,5′-六溴二苯醚 溶液

Database IDs

• CAS Number: 68631-49-2
• EC Number: 208-759-1
• MDL Number: MFCD06407722
• PubChem SID: 162251122; 24860429
• PubChem CID: 155166

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.086049
• LogD (pH = 7.4): 8.086049
• Log P: 8.086049
• Molar Refractivity: 98.0356 cm^3
• Polarizability: 38.963634 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): C12H4Br6O