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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
Names and Synonyms:
5-Formylsalicylic Acid
Benzoic acid, 5-formyl-2-hydroxy-
Isophthalaldehydic acid, 6-hydroxy-
5-Formyl-2-hydroxybenzoic acid
6-Hydroxyisophthalaldehydic acid
3-Carboxy-4-hydroxybenzaldehyde
5-Formylsalicylic acid
2-Hydroxy-5-formylbenzoic acid
3-Formyl-6-hydroxybenzoic acid
NSC 15046
NSC 16527
Identifiers:
SMILES:
O=Cc1ccc(O)c(C(=O)O)c1
InChI:
InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
Key Properties
Melting Point
329-332 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999998 g/mol | RDKit | |
| 166.026608672 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 | RDKit |
