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3-Formylbenzoic Acid
CAS: 619-21-6 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-21-6
Molecular Formula:
C8H6O3
Molecular Mass:
150.13 g/mol
Names and Synonyms:
3-Formylbenzoic Acid
Benzoic acid, 3-formyl-
Isophthalaldehydic acid
3-Formylbenzoic acid
m-Carboxybenzaldehyde
m-Formylbenzoic acid
3-Carboxybenzaldehyde
5-Formylbenzoic acid
Identifiers:
SMILES:
O=Cc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
Key Properties
Melting Point
173-175 °C
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 | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.031694052 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UHDNUPHSDMOGCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-175 °C | CAS Common Chemistry |
| Name | 3-Formylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.1973 | RDKit |
| Molar Refractivity | 38.78880000000001 | RDKit |
