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Molecule
(2-Formylphenoxy)Acetic Acid
CAS: 6280-80-4 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6280-80-4
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
6280-80-4
SMILES
O=Cc1ccccc1OCC(=O)O
InChI Key
ANWMNLAAFDCKMT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
Names and Synonyms
- (2-Formylphenoxy)Acetic Acid Synonym
- Acetic acid, 2-(2-formylphenoxy)- Synonym
- Acetic acid, (2-formylphenoxy)- Synonym
- Acetic acid, (o-formylphenoxy)- Synonym
- 2-(2-Formylphenoxy)acetic acid Synonym
- o-Formylphenoxyacetic acid Synonym
- 2-Carboxymethoxybenzaldehyde Synonym
- (2-Formylphenoxy)acetic acid Synonym
- NSC 133590 Synonym
- NSC 6140 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=CC1OCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ANWMNLAAFDCKMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-135 °C | CAS Common Chemistry |
| Name | (2-Formylphenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.9625000000000001 | RDKit |
| 0.9625 | RDKit | |
| Molar Refractivity | 44.96030000000001 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
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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
