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4-Hydroxybenzaldehyde
CAS: 123-08-0 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-08-0
Molecular Formula:
C7H6O2
Molecular Weight:
122.12299999999996 g/mol
Names and Synonyms:
4-Hydroxybenzaldehyde
Benzaldehyde, 4-hydroxy-
Benzaldehyde, p-hydroxy-
4-Hydroxybenzaldehyde
4-Formylphenol
p-Formylphenol
p-Oxybenzaldehyde
Parahydroxybenzaldehyde
p-Hydroxybenzaldehyde
NSC 2127
Identifiers:
SMILES:
O=Cc1ccc(O)cc1
InChI:
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.12 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Hydroxybenzaldehyde None | Legacy Database |
| cas-boiling-point | 310 °C None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(O)C=C1 None | Legacy Database |
| cas-density | 1.1364 g/cm3 @ Temp: 119.6 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H None | Legacy Database |
| cas-inchi-key | InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 117 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzaldehyde None | Legacy Database |
| wikipedia-name | 4-Hydroxybenzaldehyde None | Legacy Database |
| LogP | 1.2047 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.494299999999996 | RDKit |
