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1-(2-Chloroethoxy)-4-Nitrobenzene
CAS: 3383-72-0 | C8H8ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3383-72-0
Molecular Formula:
C8H8ClNO3
Molecular Mass:
201.61 g/mol
Names and Synonyms:
1-(2-Chloroethoxy)-4-Nitrobenzene
Benzene, 1-(2-chloroethoxy)-4-nitro-
Phenetole, β-chloro-p-nitro-
1-(2-Chloroethoxy)-4-nitrobenzene
4-(2-Chloroethoxy)nitrobenzene
2-Chloroethyl 4-nitrophenyl ether
β-Chloro-4-nitrophenetole
2-(4-Nitrophenoxy)ethyl chloride
4-Nitro-1-(2-chloroethoxy)benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OCCCl)cc1
InChI:
InChI=1S/C8H8ClNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2
Key Properties
Boiling Point
204-206 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
67-68 °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 | 201.61 g/mol | CAS Common Chemistry |
| 201.60899999999998 g/mol | RDKit | |
| 201.019270796 g/mol | RDKit | |
| Boiling Point | 204-206 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCCl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OBCFOPGCTNULTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 1-(2-Chloroethoxy)-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 2.2123999999999997 | RDKit |
| Molar Refractivity | 49.31140000000002 | RDKit |
