2-ethyl-9,10-bis(2-phenylethynyl)anthracene

• ChemBase ID: 298444
• Molecular Formular: C32H22
• Molecular Mass: 406.51708
• Monoisotopic Mass: 406.1721507
• SMILES: CCc1ccc2c(c1)c(c1ccccc1c2C#Cc1ccccc1)C#Cc1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
• InChI: InChI=1S/C32H22/c1-2-24-17-20-31-29(21-18-25-11-5-3-6-12-25)27-15-9-10-16-28(27)30(32(31)23-24)22-19-26-13-7-4-8-14-26/h3-17,20,23H,2H2,1H3
• InChIKey: KXTNQYWZDLPDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: 2-ethyl-9,10-bis(2-phenylethynyl)anthracene
• Synonyms: 2-Ethyl-9,10-bis(2-phenylethynyl)anthracene; 9,10-Bis(phenylethynyl)-2-ethylanthracene; 9,10-双(苯基乙炔基)-2-乙基蒽

Database IDs

• CAS Number: 53158-83-1
• MDL Number: MFCD00190223
• PubChem SID: 180683975
• PubChem CID: 323129

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.1523285
• LogD (pH = 7.4): 9.1523285
• Log P: 9.1523285
• Molar Refractivity: 124.2738 cm^3
• Polarizability: 53.720135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%