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Molecule
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
Identifiers
CAS Registry Number
3383-72-0
SMILES
O=[N+]([O-])c1ccc(OCCCl)cc1
InChI Key
OBCFOPGCTNULTG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2
Names and Synonyms
- 1-(2-Chloroethoxy)-4-Nitrobenzene Synonym
- Benzene, 1-(2-chloroethoxy)-4-nitro- Synonym
- Phenetole, β-chloro-p-nitro- Synonym
- 1-(2-Chloroethoxy)-4-nitrobenzene Synonym
- 4-(2-Chloroethoxy)nitrobenzene Synonym
- 2-Chloroethyl 4-nitrophenyl ether Synonym
- β-Chloro-4-nitrophenetole Synonym
- 2-(4-Nitrophenoxy)ethyl chloride Synonym
- 4-Nitro-1-(2-chloroethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.61 g/mol | CAS Common Chemistry |
| 201.60899999999998 g/mol | RDKit | |
| 201.609 g/mol | RDKit | |
| 201.606 g/mol | chempirical lib | |
| 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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.2123999999999997 | RDKit |
| 2.2124 | RDKit | |
| Molar Refractivity | 49.31140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 201.019270796 g/mol | RDKit |
| Boiling Point | 204-206 °C @ 25 Torr | CAS Common Chemistry |
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 = 201.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO3.
