Back to Search
1,2-Benzenediacetic Acid
CAS: 7500-53-0 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7500-53-0
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
1,2-Benzenediacetic Acid
1,2-Benzenediacetic acid
o-Benzenediacetic acid
o-Phenylenediacetic acid
1,2-Phenylenediacetic acid
NSC 401681
(2-Carboxymethylphenyl)acetic acid
2,2′-(1,2-Phenylene)diacetic acid
2-[2-(Carboxymethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccccc1CC(=O)O
InChI:
InChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
150-152 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999995 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MMEDJBFVJUFIDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | 1,2-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 |
| Molar Refractivity | 49.121600000000015 | RDKit |
