1-butyl-4-phenylbenzene

• ChemBase ID: 79587
• Molecular Formular: C16H18
• Molecular Mass: 210.31412
• Monoisotopic Mass: 210.14085058
• SMILES: CCCCc1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H18/c1-2-3-7-14-10-12-16(13-11-14)15-8-5-4-6-9-15/h4-6,8-13H,2-3,7H2,1H3
• InChIKey: JZDZRFNMDCBTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-phenylbenzene
• IUPAC Traditional name: 1-butyl-4-phenylbenzene
• Synonyms: 1-(Biphenyl-4-yl)butane; 4-(But-1-yl)biphenyl 98%; 4-n-Butylbiphenyl; 4-Butylbiphenyl; 4-正丁基联苯; 4-丁基联苯

Database IDs

• CAS Number: 37909-95-8
• MDL Number: MFCD00100665
• PubChem SID: 24878813; 162044350
• PubChem CID: 2775237

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4675984
• LogD (pH = 7.4): 5.4675984
• Log P: 5.4675984
• Molar Refractivity: 70.0384 cm^3
• Polarizability: 28.818218 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 6-8°C
• Boiling Point: 318-319 °C(lit.); 318-319°C; 318-319°C
• Flash Point: >110°C; >110°C(230°F)
• Density: 0.953; 0.953 g/mL at 25 °C(lit.); 0.955
• Refractive Index: 1.5770; n20/D 1.577(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3C6H4C6H5

DETAILS

Sigma Aldrich - 545163

Packaging
5 g in glass bottle