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Molecule
2-Chloro-1,4-Diethoxybenzene
CAS: 52196-74-4 · C10H13ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52196-74-4
- Molecular Formula
- C10H13ClO2
- Molecular Mass
- 200.66 g/mol
Identifiers
CAS Registry Number
52196-74-4
SMILES
CCOc1ccc(OCC)c(Cl)c1
InChI Key
ZIMKMIAIVORSSX-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3
Names and Synonyms
- 2-Chloro-1,4-Diethoxybenzene Systematic Name
- Benzene, 2-chloro-1,4-diethoxy- Synonym
- 2-Chloro-1,4-diethoxybenzene Synonym
- 2,5-Diethoxy-1-chlorobenzene Synonym
- 2,5-Diethoxychlorobenzene Synonym
- NSC 89737 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.66 g/mol | CAS Common Chemistry |
| 200.665 g/mol | RDKit | |
| 200.662 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(OCC)=CC=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIMKMIAIVORSSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,4-diethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.1374000000000013 | RDKit |
| 3.1374 | RDKit | |
| Molar Refractivity | 53.79000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 200.060407336 g/mol | RDKit |
| Boiling Point | 128-129 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 200.66 g/mol. Edit any field — others recompute live.
