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Molecule
3-Hydroxybenzaldehyde
CAS: 100-83-4 · C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-83-4
- Molecular Formula
- C7H6O2
- Molecular Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
100-83-4
SMILES
O=Cc1cccc(O)c1
InChI Key
IAVREABSGIHHMO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
Names and Synonyms
- 3-Hydroxybenzaldehyde Systematic Name
- Benzaldehyde, 3-hydroxy- Synonym
- Benzaldehyde, m-hydroxy- Synonym
- 3-Hydroxybenzaldehyde Synonym
- m-Formylphenol Synonym
- 3-Formylphenol Synonym
- m-Hydroxybenzaldehyde Synonym
- NSC 3504 Synonym
- 5-Hydroxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999996 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1299 g/cm3 @ 113.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxybenzaldehyde | CAS Common Chemistry |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=IAVREABSGIHHMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 3-Hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2046999999999999 | RDKit |
| 1.2047 | RDKit | |
| Molar Refractivity | 33.494299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.036779432 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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Quick conversion
MW = 122.12 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O2.
