1,3,5-tribromo-2-(4-bromophenoxy)benzene

• ChemBase ID: 157139
• Molecular Formular: C12H6Br4O
• Molecular Mass: 485.79144
• Monoisotopic Mass: 481.71521281
• SMILES: c1cc(ccc1Oc1c(cc(cc1Br)Br)Br)Br
• Canonical SMILES: Brc1ccc(cc1)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C12H6Br4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H
• InChIKey: BWCNKMFFUGBFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-(4-bromophenoxy)benzene
• IUPAC Traditional name: 1,3,5-tribromo-2-(4-bromophenoxy)benzene
• Synonyms: 2,4,4′,6-TetraBDE; PBDE 75; 2,4,4′,6-Tetrabromodiphenyl ether solution; BDE No 75 solution; 2,4,4′,6-四溴二苯醚 溶液; BDE No 75 溶液

Database IDs

• CAS Number: 189084-63-7
• EC Number: 208-759-1
• MDL Number: MFCD08460512
• PubChem SID: 24860912; 162251276
• PubChem CID: 15509895

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5485435
• LogD (pH = 7.4): 6.5485435
• Log P: 6.5485435
• Molar Refractivity: 82.79 cm^3
• Polarizability: 32.528385 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): C12H6Br4O