9,10-bis(2-phenylethynyl)anthracene

• ChemBase ID: 125549
• Molecular Formular: C30H18
• Molecular Mass: 378.46392
• Monoisotopic Mass: 378.14085058
• SMILES: C(#Cc1ccccc1)c1c2ccccc2c(C#Cc2ccccc2)c2ccccc12
• Canonical SMILES: c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
• InChI: InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H
• InChIKey: ZHBOFZNNPZNWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: Bis(PhCC)-Anthracene
• Synonyms: 9,10-Bis(phenylethynyl)anthracene; BPEA; 9,10-Bis(phenylethynyl)anthracene; 9,10-Bis(phenylethynyl)anthracene; 9,10-双(苯乙炔基)蒽; 9,10-二(苯乙炔基)蒽

Database IDs

• CAS Number: 10075-85-1
• EC Number: 233-210-8
• MDL Number: MFCD00012050
• Beilstein Number: 1891432
• PubChem SID: 24855912; 24849135; 162219899
• PubChem CID: 82338
• CHEBI ID: 51675
• Chemspider ID: 74309
• Wikipedia Title: 9,10-Bis(phenylethynyl)anthracene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.194338
• LogD (pH = 7.4): 8.194338
• Log P: 8.194338
• Molar Refractivity: 114.6316 cm^3
• Polarizability: 50.121044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline; Orange needle crystals
• Melting Point: 248-250 °C; 248-250 °C(lit.); 252 - 258 °C; 254-255°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26 S36 S37/39 S45 S28A
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 97%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C30H18

DETAILS

Sigma Aldrich - 264199

Application
Reagent for chemiluminescence research.1
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 15146

Other Notes
Fluorescer used in peroxyoxalate chemiluminescence, CL, λmax 515 nm1,2