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4-Carboxybenzaldehyde
CAS: 619-66-9 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-66-9
Molecular Formula:
C8H6O3
Molecular Weight:
150.13299999999998 g/mol
Names and Synonyms:
4-Carboxybenzaldehyde
Benzoic acid, 4-formyl-
Terephthalaldehydic acid
4-Formylbenzoic acid
p-Formylbenzoic acid
p-Carboxybenzaldehyde
4-Carboxybenzaldehyde
Terephthaldehydic acid
4-Carboxylbenzaldehyde
NSC 15797
Terephthalaldehyde acid
p-Benzoic acid aldehyde
4-CBA
Identifiers:
SMILES:
O=Cc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1973 | RDKit |
| molecular_mass | 150.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Carboxybenzaldehyde None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(C=C1)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=GOUHYARYYWKXHS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 256 °C None | Legacy Database |
| cas-name | 4-Formylbenzoic acid None | Legacy Database |
| wikipedia-name | 4-Carboxybenzaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.78880000000001 | RDKit |
