Back to Search
4-Hydroxybenzoic Acid
CAS: 99-96-7 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-96-7
Molecular Formula:
C7H6O3
Molecular Weight:
138.12199999999999 g/mol
Names and Synonyms:
4-Hydroxybenzoic Acid
p-Hydroxyl benzoic acid
NSC 4961
p-Carboxyphenol
Paraben-acid
4-Carboxyphenol
p-Salicylic acid
p-Hydroxybenzoic acid
4-Hydroxybenzoic acid
Benzoic acid, p-hydroxy-
Benzoic acid, 4-hydroxy-
Identifiers:
SMILES:
O=C(O)c1ccc(O)cc1
InChI:
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0903999999999998 | RDKit |
| molecular_mass | 138.12 g/mol | Legacy Database |
| density | 1.46 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Hydroxybenzoic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=C(O)C=C1 None | Legacy Database |
| cas-density | 1.46 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 214.5 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzoic acid None | Legacy Database |
| wikipedia-name | 4-Hydroxybenzoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.066100000000006 | RDKit |
