1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene

• ChemBase ID: 87036
• Molecular Formular: C12H15Br3
• Molecular Mass: 398.9595
• Monoisotopic Mass: 395.87238648
• SMILES: BrCc1c(c(c(c(c1C)CBr)C)CBr)C
• Canonical SMILES: BrCc1c(C)c(CBr)c(c(c1C)CBr)C
• InChI: InChI=1S/C12H15Br3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H2,1-3H3
• InChIKey: BHIFXIATEXVOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene
• IUPAC Traditional name: 1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene
• Synonyms: 1,3,5-Tri(bromomethyl)-2,4,6-trimethylbenzene; 2,4,6-Tris(bromomethyl)mesitylene; 1,3,5-Tris(broMoMethyl)-2,4,6-triMethylbenzene; 2,4,6-三溴甲基三甲基苯

Database IDs

• CAS Number: 21988-87-4
• EC Number: 244-697-1
• MDL Number: MFCD00192554
• PubChem SID: 24864231; 162074152
• PubChem CID: 89140

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8317223
• LogD (pH = 7.4): 5.8317223
• Log P: 5.8317223
• Molar Refractivity: 79.7328 cm^3
• Polarizability: 29.525892 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• 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: 98%
• Linear Formula: (CH3)3C6(CH2Br)3

DETAILS

Sigma Aldrich - 388467

Packaging
5 g in glass bottle