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Molecule
[1,1′-Biphenyl]-4,4′-Dicarboxylic Acid
CAS: 787-70-2 · C14H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 787-70-2
- Molecular Formula
- C14H10O4
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
787-70-2
SMILES
O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChI Key
NEQFBGHQPUXOFH-UHFFFAOYSA-N
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)
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Dicarboxylic Acid Systematic Name
- [1,1′-Biphenyl]-4,4′-dicarboxylic acid Synonym
- 4,4′-Biphenyldicarboxylic acid Synonym
- 4,4′-Bibenzoic acid Synonym
- 4,4′-Dicarboxybiphenyl Synonym
- p,p′-Diphenic acid Synonym
- 4,4′-Diphenic acid Synonym
- 4,4′-Diphenyldicarboxylic acid Synonym
- NSC 60016 Synonym
- 4BPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 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 |
| 2.75 | RDKit | |
| Molar Refractivity | 65.79660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4.
