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Molecule
5-Formylsalicylic Acid
CAS: 616-76-2 · C8H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 616-76-2
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
616-76-2
SMILES
O=Cc1ccc(O)c(C(=O)O)c1
InChI Key
UTCFOFWMEPQCSR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
Names and Synonyms
- 5-Formylsalicylic Acid Synonym
- Benzoic acid, 5-formyl-2-hydroxy- Synonym
- Isophthalaldehydic acid, 6-hydroxy- Synonym
- 5-Formyl-2-hydroxybenzoic acid Synonym
- 6-Hydroxyisophthalaldehydic acid Synonym
- 3-Carboxy-4-hydroxybenzaldehyde Synonym
- 5-Formylsalicylic acid Synonym
- 2-Hydroxy-5-formylbenzoic acid Synonym
- 3-Formyl-6-hydroxybenzoic acid Synonym
- NSC 15046 Synonym
- NSC 16527 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999998 g/mol | RDKit | |
| 166.132 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(O)C(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UTCFOFWMEPQCSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 329-332 °C (decomp) | CAS Common Chemistry |
| Name | 5-Formylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9029 | RDKit |
| Molar Refractivity | 40.45360000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.026608672 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 = 166.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
