1-(bromomethyl)-3,5-di-tert-butylbenzene

• ChemBase ID: 151727
• Molecular Formular: C15H23Br
• Molecular Mass: 283.24712
• Monoisotopic Mass: 282.09831274
• SMILES: CC(C)(C)c1cc(cc(c1)C(C)(C)C)CBr
• Canonical SMILES: BrCc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H23Br/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-9H,10H2,1-6H3
• InChIKey: SNRYBGHMHAJTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,5-di-tert-butylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3,5-di-tert-butylbenzene
• Synonyms: 1-(Bromomethyl)-3,5-bis(1,1-dimethylethyl)benzene; a-Bromo-3,5-di-tert-butyltoluene; 1-Bromomethyl-3,5-di-tert-butylbenzene; 3,5-Di-tert-butylbenzyl bromide; 1-(BroMoMethyl)-3,5-di-tert-butylbenzene; 3,5-Di-tert-butylbenzyl Bromide; 1-溴甲基-3,5-二叔丁基苯; 3,5-二叔丁基苄溴

Database IDs

• CAS Number: 62938-08-3
• MDL Number: MFCD03701623
• PubChem SID: 162245877; 24874742
• PubChem CID: 4447507

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.836096
• LogD (pH = 7.4): 5.836096
• Log P: 5.836096
• Molar Refractivity: 76.2402 cm^3
• Polarizability: 29.299187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• 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 1759 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: [(CH3)3C]2C6H3CH2Br

DETAILS

Sigma Aldrich - 571474

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Chemoselective trifluoromethylation1
• Aralkylation of 2-N-acetylguanine2
• Coupling reactions with terminal alkynes3
• Synthesis of near-IR solid-state fluorescent naphthooxazine dyes4Reactant involved in synthesis of biologically active molecules including:
• Steroid sulfatase inhibitors5
• Short cationic antimicrobial peptides6