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Molecule
2-(Chloromethyl)-4-Nitrophenol
CAS: 2973-19-5 · C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2973-19-5
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
2973-19-5
SMILES
O=[N+]([O-])c1ccc(O)c(CCl)c1
InChI Key
PJNPZIYGODMAQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
Names and Synonyms
- 2-(Chloromethyl)-4-Nitrophenol Synonym
- Phenol, 2-(chloromethyl)-4-nitro- Synonym
- o-Cresol, α-chloro-4-nitro- Synonym
- 2-(Chloromethyl)-4-nitrophenol Synonym
- 2-Hydroxy-5-nitrobenzyl chloride Synonym
- NSC 128135 Synonym
- NSC 541 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.58199999999997 g/mol | RDKit | |
| 187.582 g/mol | RDKit | |
| 187.579 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJNPZIYGODMAQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.0391999999999997 | RDKit |
| 2.0392 | RDKit | |
| Molar Refractivity | 44.31820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
