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Molecule
2-Bb(F)B-3
CAS: 95759-44-7 · C23H23F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95759-44-7
- Molecular Formula
- C23H23F
- Molecular Mass
- 318.44 g/mol
Identifiers
CAS Registry Number
95759-44-7
SMILES
CCCc1ccc(-c2ccc(-c3ccc(CC)cc3)cc2F)cc1
InChI Key
MBGFTFFIFLHYQU-UHFFFAOYSA-N
InChI
InChI=1S/C23H23F/c1-3-5-18-8-12-20(13-9-18)22-15-14-21(16-23(22)24)19-10-6-17(4-2)7-11-19/h6-16H,3-5H2,1-2H3
Names and Synonyms
- 2-Bb(F)B-3 Systematic Name
- 1,1′:4′,1′′-Terphenyl, 4′′-ethyl-2′-fluoro-4-propyl- Synonym
- 4′′-Ethyl-2′-fluoro-4-propyl-1,1′:4′,1′′-terphenyl Synonym
- PGP 2-3 Synonym
- 2-BB(F)B-3 Synonym
- PPFP23 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.44 g/mol | CAS Common Chemistry |
| 318.435 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=CC1C=2C=CC(=CC2)CCC)C3=CC=C(C=C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C23H23F/c1-3-5-18-8-12-20(13-9-18)22-15-14-21(16-23(22)24)19-10-6-17(4-2)7-11-19/h6-16H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBGFTFFIFLHYQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-BB(F)B-3 | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.674600000000005 | RDKit |
| 6.6746 | RDKit | |
| Molar Refractivity | 100.64500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 318.178378956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 318.44 g/mol. Edit any field — others recompute live.
