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Molecule
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
Identifiers
CAS Registry Number
99-96-7
SMILES
O=C(O)c1ccc(O)cc1
InChI Key
FJKROLUGYXJWQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Names and Synonyms
- 4-Hydroxybenzoic Acid Systematic Name
- Benzoic acid, 4-hydroxy- Synonym
- Benzoic acid, p-hydroxy- Synonym
- 4-Hydroxybenzoic acid Synonym
- p-Hydroxybenzoic acid Synonym
- p-Salicylic acid Synonym
- 4-Carboxyphenol Synonym
- Paraben-acid Synonym
- p-Carboxyphenol Synonym
- NSC 4961 Synonym
- p-Hydroxyl benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.46 g/cm3 @ 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 |
| 1.0904 | RDKit | |
| Molar Refractivity | 35.066100000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 138.12 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3.
