1-bromo-3,5-di-tert-butylbenzene

• ChemBase ID: 69991
• Molecular Formular: C14H21Br
• Molecular Mass: 269.22054
• Monoisotopic Mass: 268.08266267
• SMILES: c1(cc(cc(c1)C(C)(C)C)C(C)(C)C)Br
• Canonical SMILES: Brc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
• InChIKey: BUOWTUULDKULFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-di-tert-butylbenzene
• IUPAC Traditional name: 1-bromo-3,5-di-tert-butylbenzene
• Synonyms: 1-Bromo-3,5-di-tert-butylbenzene; 1-Bromo-3,5-di-tert-butylbenzene; 3,5-Di-tert-butylbromobenzene; 1-溴-3,5-二-叔丁基苯; 1-溴-3,5-二叔丁基苯

Database IDs

• CAS Number: 22385-77-9
• EC Number: 000-000-0
• MDL Number: MFCD00796945
• Beilstein Number: 2091559
• PubChem SID: 24881375; 162035716
• PubChem CID: 620136

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.832111
• LogD (pH = 7.4): 5.832111
• Log P: 5.832111
• Molar Refractivity: 71.0126 cm^3
• Polarizability: 27.561749 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-66 °C(lit.); 62-66°C; 62-66°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: BrC6H3(C(CH3)3)2

DETAILS

Sigma Aldrich - 592161

Packaging
1, 10 g in glass bottle