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Molecule
3-Formylbenzoic Acid
CAS: 619-21-6 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-21-6
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
619-21-6
SMILES
O=Cc1cccc(C(=O)O)c1
InChI Key
UHDNUPHSDMOGCR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
Names and Synonyms
- 3-Formylbenzoic Acid Synonym
- Benzoic acid, 3-formyl- Synonym
- Isophthalaldehydic acid Synonym
- 3-Formylbenzoic acid Synonym
- m-Carboxybenzaldehyde Synonym
- m-Formylbenzoic acid Synonym
- 3-Carboxybenzaldehyde Synonym
- 5-Formylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999998 g/mol | RDKit | |
| 150.133 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.1973 | RDKit |
| Molar Refractivity | 38.78880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.031694052 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 = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
