2-bromo-1,3,5-tri-tert-butylbenzene

• ChemBase ID: 146680
• Molecular Formular: C18H29Br
• Molecular Mass: 325.32686
• Monoisotopic Mass: 324.14526293
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)Br)C(C)(C)C
• Canonical SMILES: Brc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H29Br/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,1-9H3
• InChIKey: JOKZWHPYNRDCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,5-tri-tert-butylbenzene
• IUPAC Traditional name: 2-bromo-1,3,5-tri-tert-butylbenzene
• Synonyms: 1-Bromo-2,4,6-tri-tert-butylbenzene; 1-溴-2,4,6-三叔丁基苯

Database IDs

• CAS Number: 3975-77-7
• MDL Number: MFCD00191861
• Beilstein Number: 1913257
• PubChem SID: 24865424; 24850679; 162240873
• PubChem CID: 138089

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.377167
• LogD (pH = 7.4): 7.377167
• Log P: 7.377167
• Molar Refractivity: 89.6785 cm^3
• Polarizability: 34.83839 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168-173 °C; 168-173 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: [(CH3)3C]3C6H2Br

DETAILS

Sigma Aldrich - 407097

Packaging
1, 5 g in glass bottle