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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 Mass:
138.12 g/mol
Names and Synonyms:
4-Hydroxybenzoic Acid
Benzoic acid, 4-hydroxy-
Benzoic acid, p-hydroxy-
4-Hydroxybenzoic acid
p-Hydroxybenzoic acid
p-Salicylic acid
4-Carboxyphenol
Paraben-acid
p-Carboxyphenol
NSC 4961
p-Hydroxyl benzoic acid
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)
Key Properties
Melting Point
214.5 °C
CAS Common Chemistry
Density
1.46 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 | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.031694052 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.46 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Hydroxybenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214.5 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.0903999999999998 | RDKit |
| Molar Refractivity | 35.066100000000006 | RDKit |
