1,4-di-tert-butylbenzene

• ChemBase ID: 151504
• Molecular Formular: C14H22
• Molecular Mass: 190.32448
• Monoisotopic Mass: 190.1721507
• SMILES: CC(C)(C)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
• InChIKey: OOWNNCMFKFBNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butylbenzene
• IUPAC Traditional name: 1,4-di-tert-butylbenzene
• Synonyms: 1,4-Di-tert-butylbenzene; 1,4-Di-tert-butylbenzene; 1,4-二叔丁基苯; 1,4-二-叔丁基苯

Database IDs

• CAS Number: 1012-72-2
• EC Number: 213-790-9
• MDL Number: MFCD00008836
• Beilstein Number: 1617000
• PubChem SID: 24846876; 162245657
• PubChem CID: 13895

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0633583
• LogD (pH = 7.4): 5.0633583
• Log P: 5.0633583
• Molar Refractivity: 63.3898 cm^3
• Polarizability: 25.00168 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white crystalline
• Melting Point: 75-79°C; 76-78 °C(lit.); 78-79 °C
• Boiling Point: 236 °C(lit.); 236°C
• Density: 0.985

Safety Information

• RTECS: CY8444000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 22-24/25-60-61; 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: C6H4[C(CH3)3]2

DETAILS

Sigma Aldrich - 113352

Packaging
5, 25 g in glass bottle