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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
Names and Synonyms:
4,4′-Dimethyl [1,1′-Biphenyl]-4,4′-Dicarboxylate
[1,1′-Biphenyl]-4,4′-dicarboxylic acid, 4,4′-dimethyl ester
4,4′-Biphenyldicarboxylic acid, dimethyl ester
[1,1′-Biphenyl]-4,4′-dicarboxylic acid, dimethyl ester
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate
Dimethyl 4,4′-biphenyldicarboxylate
Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate
4,4′-Bis(methoxycarbonyl)biphenyl
Identifiers:
SMILES:
COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1
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
Key Properties
Melting Point
224 °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 | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| 270.089208928 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 |
| LogP | 2.926800000000001 | RDKit |
| Molar Refractivity | 74.55700000000003 | RDKit |
