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4-Chloro-2-Nitrobenzenemethanol
CAS: 22996-18-5 | C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22996-18-5
Molecular Formula:
C7H6ClNO3
Molecular Mass:
187.58 g/mol
Names and Synonyms:
4-Chloro-2-Nitrobenzenemethanol
Benzenemethanol, 4-chloro-2-nitro-
Benzyl alcohol, 4-chloro-2-nitro-
4-Chloro-2-nitrobenzenemethanol
4-Chloro-2-nitrobenzyl alcohol
(4-Chloro-2-nitrophenyl)methanol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)ccc1CO
InChI:
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
Key Properties
Melting Point
72 °C
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 | 187.58 g/mol | CAS Common Chemistry |
| 187.582 g/mol | RDKit | |
| 187.003620732 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OAHGNOHGHOTZQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-nitrobenzenemethanol | 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 |
| LogP | 1.7404999999999995 | RDKit |
| Molar Refractivity | 44.02920000000002 | RDKit |
