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3,5-Dimethoxybenzoyl Chloride
CAS: 17213-57-9 | C9H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17213-57-9
Molecular Formula:
C9H9ClO3
Molecular Mass:
200.62 g/mol
Names and Synonyms:
3,5-Dimethoxybenzoyl Chloride
Benzoyl chloride, 3,5-dimethoxy-
3,5-Dimethoxybenzoyl chloride
3,5-Dimethoxybenzoic acid chloride
NSC 156082
3,5-Methoxybenzoyl chloride
Identifiers:
SMILES:
COc1cc(OC)cc(C(=O)Cl)c1
InChI:
InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3
Key Properties
Boiling Point
163-165 °C @ Press: 19-20 Torr
CAS Common Chemistry
Melting Point
35-38 °C
CAS Common Chemistry
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 | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999998 g/mol | RDKit | |
| 200.024021828 g/mol | RDKit | |
| Boiling Point | 163-165 °C @ Press: 19-20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.72950000000002 | RDKit |
