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Molecule
4-Methoxybiphenyl
CAS: 613-37-6 · C13H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-37-6
- Molecular Formula
- C13H12O
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
613-37-6
SMILES
COc1ccc(-c2ccccc2)cc1
InChI Key
RHDYQUZYHZWTCI-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
Names and Synonyms
- 4-Methoxybiphenyl Systematic Name
- 1,1′-Biphenyl, 4-methoxy- Synonym
- Anisole, p-phenyl- Synonym
- 4-Methoxy-1,1′-biphenyl Synonym
- 4-Methoxybiphenyl Synonym
- p-Methoxybiphenyl Synonym
- p-Phenylanisole Synonym
- 4-Phenylanisole Synonym
- 4-(4-Methoxyphenyl)benzene Synonym
- NSC 3793 Synonym
- p-Methoxyphenyl benzene Synonym
- 1-Phenyl-4-methoxybenzene Synonym
- 1-Methoxy-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.238 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0278 g/cm3 @ 100 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C=1C=CC(=CC1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHDYQUZYHZWTCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 4-Methoxybiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3622000000000014 | RDKit |
| 3.3622 | RDKit | |
| Molar Refractivity | 58.430000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 184.088815004 g/mol | RDKit |
| Boiling Point | 157 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 184.24 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O.
