Back to Search
Molecule
4,4′-Dimethyl [1,1′-Biphenyl]-4,4′-Dicarboxylate
CAS: 792-74-5 · C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 792-74-5
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
792-74-5
SMILES
COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChI Key
BKRIRZXWWALTPU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
Names and Synonyms
- 4,4′-Dimethyl [1,1′-Biphenyl]-4,4′-Dicarboxylate Systematic Name
- [1,1′-Biphenyl]-4,4′-dicarboxylic acid, 4,4′-dimethyl ester Synonym
- 4,4′-Biphenyldicarboxylic acid, dimethyl ester Synonym
- [1,1′-Biphenyl]-4,4′-dicarboxylic acid, dimethyl ester Synonym
- 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate Synonym
- Dimethyl 4,4′-biphenyldicarboxylate Synonym
- Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate Synonym
- 4,4′-Bis(methoxycarbonyl)biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC(=CC1)C2=CC=C(C=C2)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKRIRZXWWALTPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.926800000000001 | RDKit |
| 2.9268 | RDKit | |
| Molar Refractivity | 74.55700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
