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9,10-Bis(Phenylethynyl)Anthracene
CAS: 10075-85-1 | C30H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10075-85-1
Molecular Formula:
C30H18
Molecular Mass:
378.47 g/mol
Names and Synonyms:
9,10-Bis(Phenylethynyl)Anthracene
Anthracene, 9,10-bis(2-phenylethynyl)-
Anthracene, 9,10-bis(phenylethynyl)-
9,10-Bis(2-phenylethynyl)anthracene
9,10-Bis(phenylethynyl)anthracene
BPEA (scintillator additive)
BPEA
9,10-Bis(phenylvinyl)anthracene
Cyalume Green
9,10-Bis(phenethynyl)anthracene
Identifiers:
SMILES:
C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12)c1ccccc1
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
Key Properties
Melting Point
257-258 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.47 g/mol | CAS Common Chemistry |
| 378.47400000000005 g/mol | RDKit | |
| 378.140850576 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/9,10-Bis(phenylethynyl)anthracene | CAS Common Chemistry |
| Canonical SMILES | C(#CC=1C=2C=CC=CC2C(C#CC=3C=CC=CC3)=C4C=CC=CC14)C=5C=CC=CC5 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHBOFZNNPZNWGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C | CAS Common Chemistry |
| Name | 9,10-Bis(phenylethynyl)anthracene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.7926000000000055 | RDKit |
| Molar Refractivity | 126.298 | RDKit |
