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Molecule
4-Carboxybenzeneacetic Acid
CAS: 501-89-3 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 501-89-3
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
501-89-3
SMILES
O=C(O)Cc1ccc(C(=O)O)cc1
InChI Key
DMEDOWYXHVUPMO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
Names and Synonyms
- 4-Carboxybenzeneacetic Acid Synonym
- Benzeneacetic acid, 4-carboxy- Synonym
- p-Toluic acid, α-carboxy- Synonym
- 4-Carboxybenzeneacetic acid Synonym
- (p-Carboxyphenyl)acetic acid Synonym
- Homoterephthalic acid Synonym
- p-Carboxy-α-toluic acid Synonym
- p-(Carboxymethyl)benzoic acid Synonym
- 4-(Carboxymethyl)benzoic acid Synonym
- α-Carboxy-p-toluic acid Synonym
- 4-Carboxyphenylacetic acid Synonym
- NSC 2109 Synonym
- p-Carboxyphenoxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DMEDOWYXHVUPMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Carboxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.0119000000000002 | RDKit |
| 1.0119 | RDKit | |
| Molar Refractivity | 44.74110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
