1,4-bis(bromomethyl)-2,5-dioctylbenzene

• ChemBase ID: 142762
• Molecular Formular: C24H40Br2
• Molecular Mass: 488.3824
• Monoisotopic Mass: 486.14967528
• SMILES: CCCCCCCCc1cc(c(cc1CBr)CCCCCCCC)CBr
• Canonical SMILES: BrCc1cc(CCCCCCCC)c(cc1CCCCCCCC)CBr
• InChI: InChI=1S/C24H40Br2/c1-3-5-7-9-11-13-15-21-17-24(20-26)22(18-23(21)19-25)16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3
• InChIKey: VITVDJKNJCFNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(bromomethyl)-2,5-dioctylbenzene
• IUPAC Traditional name: 1,4-bis(bromomethyl)-2,5-dioctylbenzene
• Synonyms: 2,5-Bis(bromomethyl)-1,4-dioctylbenzene; 2,5-双(溴甲基)-1,4-二辛基苯

Database IDs

• CAS Number: 870704-21-5
• MDL Number: MFCD07784358
• PubChem SID: 162236988; 24883951
• PubChem CID: 18629888

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.769525
• LogD (pH = 7.4): 10.769525
• Log P: 10.769525
• Molar Refractivity: 126.2552 cm^3
• Polarizability: 48.4869 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82.6-84.2 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H40Br2

DETAILS

Sigma Aldrich - 653411

Packaging
1, 5 g in glass bottle