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2,5-Dihydroxybenzaldehyde
CAS: 1194-98-5 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1194-98-5
- Molecular Formula
- C7H6O3
- Molecular Mass
- 138.12 g/mol
Identifiers
CAS Registry Number
1194-98-5
SMILES
O=Cc1cc(O)ccc1O
InChI Key
CLFRCXCBWIQVRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
Names and Synonyms
- 2,5-Dihydroxybenzaldehyde Systematic Name
- Benzaldehyde, 2,5-dihydroxy- Synonym
- Gentisaldehyde Synonym
- 2,5-Dihydroxybenzaldehyde Synonym
- 5-Hydroxysalicylaldehyde Synonym
- Formylhydroquinone Synonym
- NSC 72387 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277 °C | CAS Common Chemistry |
| Name | 2,5-Dihydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.9102999999999997 | RDKit |
| 0.9103 | RDKit | |
| Molar Refractivity | 35.1591 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.031694052 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
Related
Related molecules
Other compounds with formula C7H6O3.
