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

• ChemBase ID: 156904
• Molecular Formular: C12HBr9O
• Molecular Mass: 880.27174
• Monoisotopic Mass: 871.26777265
• SMILES: c1c(c(c(c(c1Br)Br)Br)Oc1c(c(c(c(c1Br)Br)Br)Br)Br)Br
• Canonical SMILES: Brc1c(Br)cc(c(c1Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br)Br
• InChI: InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H
• InChIKey: IEEVDIAVLGLVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-(2,3,4,6-tetrabromophenoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-(2,3,4,6-tetrabromophenoxy)benzene
• Synonyms: 2,2′,3,3′,4,4′,5,6,6′-NonaBDE; PBDE 207; 2,2′,3,3′,4,4′,5,6,6′-Nonabromodiphenyl ether solution; BDE No 207 solution; 2,2′,3,3′,4,4′,5,6,6′-九溴二苯醚 溶液; BDE No 207 溶液

Database IDs

• CAS Number: 437701-79-6
• EC Number: 203-913-4; 208-759-1
• MDL Number: MFCD08460509
• PubChem SID: 162251041; 24860906
• PubChem CID: 11018364

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: 48.78205 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; 31 °C; 87.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262; 1920
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2; 3
• Risk Statements: 10-20-36-53-65-67; 11-38-50/53-65-67
• Safety Statements: 26-62; 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; H226-H304-H315-H319-H332-H336
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P261-P301 + P310-P305 + P351 + P338-P331
• 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; UN 1920 3/PG 3

Product Information

• Concentration: 10 μg/mL in isooctane; 10 μg/mL in nonane
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C12HBr9O