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Molecule
4-Nitrophenol
CAS: 100-02-7 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-02-7
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
100-02-7
SMILES
O=[N+]([O-])c1ccc(O)cc1
InChI Key
BTJIUGUIPKRLHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Names and Synonyms
- 4-Nitrophenol Systematic Name
- Phenol, 4-nitro- Synonym
- Phenol, p-nitro- Synonym
- 4-Nitrophenol Synonym
- p-Nitrophenol Synonym
- p-Hydroxynitrobenzene Synonym
- 4-Hydroxynitrobenzene Synonym
- Niphen Synonym
- 1-Hydroxy-4-nitrobenzene Synonym
- 4-Hydroxy-1-nitrobenzene Synonym
- NSC 1317 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitrophenol | CAS Common Chemistry |
| Boiling Point | 279 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | 4-Nitrophenol | CAS Common Chemistry |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.3003999999999998 | RDKit |
| 1.3004 | RDKit | |
| Molar Refractivity | 34.76120000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 139.11 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO3.
