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Molecule
2-(3-Chloropropoxy)-1-Methoxy-4-Nitrobenzene
CAS: 92878-95-0 · C10H12ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92878-95-0
- Molecular Formula
- C10H12ClNO4
- Molecular Mass
- 245.66 g/mol
Identifiers
CAS Registry Number
92878-95-0
SMILES
COc1ccc([N+](=O)[O-])cc1OCCCCl
InChI Key
JHFBALWBVABSLF-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(3-Chloropropoxy)-1-Methoxy-4-Nitrobenzene Synonym
- Benzene, 2-(3-chloropropoxy)-1-methoxy-4-nitro- Synonym
- 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene Synonym
- 1-(2-Methoxy-5-nitrophenoxy)-3-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.66 g/mol | CAS Common Chemistry |
| 245.66199999999995 g/mol | RDKit | |
| 245.662 g/mol | RDKit | |
| 245.659 g/mol | chempirical lib | |
| 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 |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 2.6111000000000004 | RDKit |
| 2.6111 | RDKit | |
| Molar Refractivity | 60.48040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 245.045485544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 245.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO4.
