1,3,5-tris(bromomethyl)benzene

• ChemBase ID: 142608
• Molecular Formular: C9H9Br3
• Molecular Mass: 356.87976
• Monoisotopic Mass: 353.82543629
• SMILES: c1c(cc(cc1CBr)CBr)CBr
• Canonical SMILES: BrCc1cc(CBr)cc(c1)CBr
• InChI: InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2
• InChIKey: GHITVUOBZBZMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(bromomethyl)benzene
• IUPAC Traditional name: 1,3,5-tris(bromomethyl)benzene
• Synonyms: 1,3,5-Tris(bromomethyl)benzene; 1,3,5-三(溴甲基)苯

Database IDs

• CAS Number: 18226-42-1
• MDL Number: MFCD00182500
• PubChem SID: 24884279; 162236834
• PubChem CID: 530258

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2914577
• LogD (pH = 7.4): 4.2914577
• Log P: 4.2914577
• Molar Refractivity: 64.6092 cm^3
• Polarizability: 24.391977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99 °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%
• Linear Formula: C9H9Br3

DETAILS

Sigma Aldrich - 657336

Application
A monomer for synthesizing dendrimers and light emitting oligomers.
Used in a synthesis of the trifluoroacetamide derivative of triaza[33]cyclophane.
Packaging
5, 10 g in glass bottle