Back to Search
Molecule
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
Identifiers
CAS Registry Number
635-53-0
SMILES
O=C(O)COc1ccccc1C(=O)O
InChI Key
JLLXSRLEXBECPY-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(Carboxymethoxy)Benzoic Acid Systematic Name
- Benzoic acid, 2-(carboxymethoxy)- Synonym
- o-Anisic acid, α-carboxy- Synonym
- 2-(Carboxymethoxy)benzoic acid Synonym
- o-(Carboxymethoxy)benzoic acid Synonym
- Acetic acid, (2-carboxyphenoxy)- Synonym
- (o-Carboxyphenoxy)acetic acid Synonym
- (2-Carboxyphenoxy)acetic acid Synonym
- NSC 1335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.158 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 |
| 0.8482 | RDKit | |
| Molar Refractivity | 46.532100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 196.03717335599998 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
Convert
Quick conversion
MW = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O5.
