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Molecule
(4-Formylphenoxy)Acetic Acid
CAS: 22042-71-3 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22042-71-3
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
22042-71-3
SMILES
O=Cc1ccc(OCC(=O)O)cc1
InChI Key
OYNIIKHNXNPSAG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
Names and Synonyms
- (4-Formylphenoxy)Acetic Acid Common Name
- Acetic acid, 2-(4-formylphenoxy)- Synonym
- Acetic acid, (p-formylphenoxy)- Synonym
- Acetic acid, (4-formylphenoxy)- Synonym
- 2-(4-Formylphenoxy)acetic acid Synonym
- (p-Formylphenoxy)acetic acid Synonym
- (4-Formylphenoxy)acetic acid Synonym
- 4-(Carboxymethyloxy)benzaldehyde Synonym
- 4-(Carboxymethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OYNIIKHNXNPSAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-195 °C | CAS Common Chemistry |
| Name | (4-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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
