(8-phenylocta-1,3,5,7-tetraen-1-yl)benzene

• ChemBase ID: 108244
• Molecular Formular: C20H18
• Molecular Mass: 258.35692
• Monoisotopic Mass: 258.14085058
• SMILES: C(=C\C=C\c1ccccc1)/C=C/C=C/c1ccccc1
• Canonical SMILES: C(=C\C=C\c1ccccc1)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C20H18/c1(3-7-13-19-15-9-5-10-16-19)2-4-8-14-20-17-11-6-12-18-20/h1-18H
• InChIKey: ZENGMMQJMCPHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-phenylocta-1,3,5,7-tetraen-1-yl)benzene
• IUPAC Traditional name: (8-phenylocta-1,3,5,7-tetraen-1-yl)benzene
• Synonyms: 1,8-Diphenyl-1,3,5,7-octatetraene; 1,8-DIPHENYL-1,3,5,7-OCTATETRAENE; 1,8-二苯基-1,3,5,7-辛四烯

Database IDs

• CAS Number: 3029-40-1
• EC Number: 221-198-7
• MDL Number: MFCD00004794
• PubChem SID: 162094022
• PubChem CID: 5377501

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.894734
• LogD (pH = 7.4): 5.894734
• Log P: 5.894734
• Molar Refractivity: 92.4686 cm^3
• Polarizability: 34.080956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C20H18