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Molecule
4-Ethynyl-1,1′-Biphenyl
CAS: 29079-00-3 · C14H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29079-00-3
- Molecular Formula
- C14H10
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
29079-00-3
SMILES
C#Cc1ccc(-c2ccccc2)cc1
InChI Key
BPBNKCIVWFCMJY-UHFFFAOYSA-N
InChI
InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
Names and Synonyms
- 4-Ethynyl-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4-ethynyl- Synonym
- Biphenyl, 4-ethynyl- Synonym
- 4-Ethynyl-1,1′-biphenyl Synonym
- 4-Ethynylbiphenyl Synonym
- 4-Biphenylylacetylene Synonym
- p-Biphenylacetylene Synonym
- 4-Biphenylacetylene Synonym
- LY 81979 Synonym
- (p-Phenyl)phenylacetylene Synonym
- (4-Phenylphenyl)ethyne Synonym
- (1,1′-Biphenyl-4-yl)acetylene Synonym
- 1-Phenyl-4-ethynylbenzene Synonym
- p-Phenylethynylbenzene Synonym
- 1-Ethynyl-4-phenylbenzene Synonym
- (4-Phenylphenyl)acetylene Synonym
- 4-Phenylphenylacetylene Synonym
- (1,1′-Biphenyl-4-yl)ethyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 86.0-88.0 °C | CAS Common Chemistry |
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.234 g/mol | RDKit | |
| Canonical SMILES | C#CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H | CAS Common Chemistry |
| InChI Key | InChIKey=BPBNKCIVWFCMJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethynyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.334900000000001 | RDKit |
| 3.3349 | RDKit | |
| Molar Refractivity | 59.81300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.07825032 g/mol | RDKit |
| Boiling Point | 137 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10.
