1-heptyl-4-phenylbenzene

• ChemBase ID: 79393
• Molecular Formular: C19H24
• Molecular Mass: 252.39386
• Monoisotopic Mass: 252.18780077
• SMILES: CCCCCCCc1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCCCCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H24/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18/h6,8-9,11-16H,2-5,7,10H2,1H3
• InChIKey: KZIZPXDIBXXKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptyl-4-phenylbenzene
• IUPAC Traditional name: 1-heptyl-4-phenylbenzene
• Synonyms: 4-heptyl-1,1'-biphenyl; 4-n-Heptylbiphenyl; 4-正庚基联苯

Database IDs

• CAS Number: 59662-32-7
• EC Number: 000-000-0
• MDL Number: MFCD00051790
• Beilstein Number: 2087250
• PubChem SID: 162044156
• PubChem CID: 108798

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8013043
• LogD (pH = 7.4): 6.8013043
• Log P: 6.8013043
• Molar Refractivity: 83.8414 cm^3
• Polarizability: 34.3495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 26-28°C
• Boiling Point: 175-176°C/2mm
• Refractive Index: 1.5538

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%