1-pentyl-4-phenylbenzene

• ChemBase ID: 79586
• Molecular Formular: C17H20
• Molecular Mass: 224.3407
• Monoisotopic Mass: 224.15650064
• SMILES: CCCCCc1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H20/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16/h4,6-7,9-14H,2-3,5,8H2,1H3
• InChIKey: IFUOTAQBVGAZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-4-phenylbenzene
• IUPAC Traditional name: 1-pentyl-4-phenylbenzene
• Synonyms: 4-pentyl-1,1'-biphenyl; 4-Pentylbiphenyl; 4-n-Amylbiphenyl; 4-n-Pentylbiphenyl; 4-戊基联苯; 4-正戊基联苯

Database IDs

• CAS Number: 7116-96-3
• EC Number: 230-421-7
• MDL Number: MFCD00009503
• Beilstein Number: 2082056
• PubChem SID: 24853317; 162044349
• PubChem CID: 81546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.912167
• LogD (pH = 7.4): 5.912167
• Log P: 5.912167
• Molar Refractivity: 74.6394 cm^3
• Polarizability: 30.661547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 9-11°C
• Boiling Point: 166-167°C/6mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 0.943 g/mL at 25 °C(lit.); 0.945
• Refractive Index: 1.5700; n20/D 1.57(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3(CH2)4C6H4C6H5

DETAILS

Sigma Aldrich - 222151

Packaging
5 g in glass bottle