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Molecule
2-Carboxybenzaldehyde
CAS: 119-67-5 · C8H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-67-5
- Molecular Formula
- C8H6O3
- Molecular Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
119-67-5
SMILES
O=Cc1ccccc1C(=O)O
InChI Key
DYNFCHNNOHNJFG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
Names and Synonyms
- 2-Carboxybenzaldehyde Systematic Name
- Benzoic acid, 2-formyl- Synonym
- Phthalaldehydic acid Synonym
- 2-Formylbenzoic acid Synonym
- o-Formylbenzoic acid Synonym
- o-Carboxybenzaldehyde Synonym
- 2-Carboxybenzaldehyde Synonym
- NSC 5045 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Carboxybenzaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DYNFCHNNOHNJFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 2-Carboxybenzaldehyde | 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.
