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2-(3-Chloropropoxy)-1-Methoxy-4-Nitrobenzene
CAS: 92878-95-0 | C10H12ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92878-95-0
Molecular Formula:
C10H12ClNO4
Molecular Mass:
245.66 g/mol
Names and Synonyms:
2-(3-Chloropropoxy)-1-Methoxy-4-Nitrobenzene
Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro-
2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene
1-(2-Methoxy-5-nitrophenoxy)-3-chloropropane
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1OCCCCl
InChI:
InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
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 | 245.66 g/mol | CAS Common Chemistry |
| 245.66199999999995 g/mol | RDKit | |
| 245.045485544 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(OCCCCl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHFBALWBVABSLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| LogP | 2.6111000000000004 | RDKit |
| Molar Refractivity | 60.48040000000003 | RDKit |
