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4-Chloro-3-Nitrobenzenemethanol
CAS: 55912-20-4 | C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55912-20-4
Molecular Formula:
C7H6ClNO3
Molecular Mass:
187.58 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzenemethanol
Benzenemethanol, 4-chloro-3-nitro-
Benzyl alcohol, 4-chloro-:3-nitro-
4-Chloro-3-nitrobenzenemethanol
4-Chloro-3-nitrobenzyl alcohol
3-Nitro-4-chlorobenzyl alcohol
1-Chloro-4-hydroxymethyl-2-nitrobenzene
(4-Chloro-3-nitrophenyl)methanol
3-Hydroxymethyl-6-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(CO)ccc1Cl
InChI:
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
Key Properties
Melting Point
64-65 °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(=CC=C1Cl)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QLLRQJDSYJIXTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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 | 1.7405 | RDKit |
| Molar Refractivity | 44.02920000000002 | RDKit |
