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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
Names and Synonyms:
3-Hydroxybenzaldehyde
Benzaldehyde, 3-hydroxy-
Benzaldehyde, m-hydroxy-
3-Hydroxybenzaldehyde
m-Formylphenol
3-Formylphenol
m-Hydroxybenzaldehyde
NSC 3504
5-Hydroxybenzaldehyde
Identifiers:
SMILES:
O=Cc1cccc(O)c1
InChI:
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
108 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999996 g/mol | RDKit | |
| 122.036779432 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1299 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.494299999999996 | RDKit |
