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Molecule
Benzoic Acid, 5-Formyl-2-Hydroxy-, Methyl Ester
CAS: 41489-76-3 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41489-76-3
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
41489-76-3
SMILES
COC(=O)c1cc(C=O)ccc1O
InChI Key
XJKWVPNWHOCFBR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-5,11H,1H3
Names and Synonyms
- Benzoic Acid, 5-Formyl-2-Hydroxy-, Methyl Ester Systematic Name
- Benzoic acid, 5-formyl-2-hydroxy-, methyl ester Synonym
- Isophthalaldehydic acid, 6-hydroxy-, methyl ester Synonym
- Methyl 5-formylsalicylate Synonym
- Methyl 3-formyl-6-hydroxybenzoate Synonym
- 5-Formyl-2-hydroxybenzoic acid methyl ester Synonym
- Methyl 5-formyl-2-hydroxybenzoate Synonym
- Methyl 2-hydroxy-5-formylbenzoate Synonym
- 3-Methoxycarbonyl-4-hydroxybenzaldehyde 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(O)C(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJKWVPNWHOCFBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | Benzoic acid, 5-formyl-2-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.9912999999999998 | RDKit |
| 0.9913 | RDKit | |
| Molar Refractivity | 44.83380000000002 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
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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.
