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Molecule
1,4-Benzenediacetic Acid
CAS: 7325-46-4 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7325-46-4
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
7325-46-4
SMILES
O=C(O)Cc1ccc(CC(=O)O)cc1
InChI Key
SLWIPPZWFZGHEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
Names and Synonyms
- 1,4-Benzenediacetic Acid Synonym
- 1,4-Benzenediacetic acid Synonym
- p-Benzenediacetic acid Synonym
- p-Phenylenediacetic acid Synonym
- 1,4-Phenylenediacetic acid Synonym
- 2-[4-(Carboxymethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SLWIPPZWFZGHEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-254 °C | CAS Common Chemistry |
| Name | 1,4-Benzenediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9408000000000001 | RDKit |
| 0.9408 | RDKit | |
| Molar Refractivity | 49.121600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 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
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
