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

• ChemBase ID: 141546
• Molecular Formular: C15H21Br3
• Molecular Mass: 441.03924
• Monoisotopic Mass: 437.91933667
• SMILES: CCc1c(c(c(c(c1CBr)CC)CBr)CC)CBr
• Canonical SMILES: CCc1c(CBr)c(CC)c(c(c1CBr)CC)CBr
• InChI: InChI=1S/C15H21Br3/c1-4-10-13(7-16)11(5-2)15(9-18)12(6-3)14(10)8-17/h4-9H2,1-3H3
• InChIKey: UMKPSDHZXLYFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene
• IUPAC Traditional name: 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene
• Synonyms: 1,3,5-Tris(bromomethyl)-2,4,6-triethylbenzene; 1,3,5-三(溴甲基)-2,4,6-三乙基苯

Database IDs

• CAS Number: 181058-08-2
• MDL Number: MFCD01076347
• Beilstein Number: 7639256
• PubChem SID: 162235780
• PubChem CID: 4589352

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.165428
• LogD (pH = 7.4): 7.165428
• Log P: 7.165428
• Molar Refractivity: 93.5358 cm^3
• Polarizability: 34.898293 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5% (GC); 98%
• Empirical Formula (Hill Notation): C15H21Br3

DETAILS

Sigma Aldrich - 689432

Packaging
1, 5 g in glass bottle