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Molecule
3,5-Dimethoxybenzoyl Chloride
CAS: 17213-57-9 · C9H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17213-57-9
- Molecular Formula
- C9H9ClO3
- Molecular Mass
- 200.62 g/mol
Identifiers
CAS Registry Number
17213-57-9
SMILES
COc1cc(OC)cc(C(=O)Cl)c1
InChI Key
FTHPLWDYWAKYCY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3
Names and Synonyms
- 3,5-Dimethoxybenzoyl Chloride Synonym
- Benzoyl chloride, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxybenzoyl chloride Synonym
- 3,5-Dimethoxybenzoic acid chloride Synonym
- NSC 156082 Synonym
- 3,5-Methoxybenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999998 g/mol | RDKit | |
| 200.621 g/mol | RDKit | |
| 200.618 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTHPLWDYWAKYCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-38 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.0827999999999998 | RDKit |
| 2.0828 | RDKit | |
| Molar Refractivity | 49.72950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 200.024021828 g/mol | RDKit |
| Boiling Point | 163-165 °C @ 19-20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 200.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO3.
