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[1,1′-Biphenyl]-4,4′-Dicarboxylic Acid
CAS: 787-70-2 | C14H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
787-70-2
Molecular Formula:
C14H10O4
Molecular Mass:
242.23 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4,4′-Dicarboxylic Acid
[1,1′-Biphenyl]-4,4′-dicarboxylic acid
4,4′-Biphenyldicarboxylic acid
4,4′-Bibenzoic acid
4,4′-Dicarboxybiphenyl
p,p′-Diphenic acid
4,4′-Diphenic acid
4,4′-Diphenyldicarboxylic acid
NSC 60016
4BPA
Identifiers:
SMILES:
O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChI:
InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
Key Properties
Melting Point
>300 °C (decomp)
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 | 242.23 g/mol | CAS Common Chemistry |
| 242.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC(=CC1)C2=CC=C(C=C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=NEQFBGHQPUXOFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.750000000000001 | RDKit |
| Molar Refractivity | 65.79660000000001 | RDKit |
