1-(4-bromophenyl)-4-tert-butylbenzene

• ChemBase ID: 296395
• Molecular Formular: C16H17Br
• Molecular Mass: 289.21018
• Monoisotopic Mass: 288.05136254
• SMILES: CC(C)(C)c1ccc(cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17Br/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13/h4-11H,1-3H3
• InChIKey: QYNWFBYWVPMMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(4-bromophenyl)-4-tert-butylbenzene
• Synonyms: 4-Bromo-4'-tert-butylbiphenyl; 4-溴-4'-叔丁联苯

Database IDs

• CAS Number: 162258-89-1
• MDL Number: MFCD01321141
• PubChem SID: 180681926
• PubChem CID: 9971389

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.93428
• LogD (pH = 7.4): 5.93428
• Log P: 5.93428
• Molar Refractivity: 77.4829 cm^3
• Polarizability: 31.200737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-143°C
• Boiling Point: 152°C/2mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%