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2-(Carboxymethoxy)Benzoic Acid
CAS: 635-53-0 | C9H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-53-0
Molecular Formula:
C9H8O5
Molecular Mass:
196.16 g/mol
Names and Synonyms:
2-(Carboxymethoxy)Benzoic Acid
Benzoic acid, 2-(carboxymethoxy)-
o-Anisic acid, α-carboxy-
2-(Carboxymethoxy)benzoic acid
o-(Carboxymethoxy)benzoic acid
Acetic acid, (2-carboxyphenoxy)-
(o-Carboxyphenoxy)acetic acid
(2-Carboxyphenoxy)acetic acid
NSC 1335
Identifiers:
SMILES:
O=C(O)COc1ccccc1C(=O)O
InChI:
InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
Key Properties
Melting Point
190 °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 | 196.16 g/mol | CAS Common Chemistry |
| 196.158 g/mol | RDKit | |
| 196.03717335599998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JLLXSRLEXBECPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 2-(Carboxymethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 0.8482000000000001 | RDKit |
| Molar Refractivity | 46.532100000000014 | RDKit |
