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2,6-Dimethoxybenzoyl Chloride
CAS: 1989-53-3 | C9H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1989-53-3
Molecular Formula:
C9H9ClO3
Molecular Mass:
200.62 g/mol
Names and Synonyms:
2,6-Dimethoxybenzoyl Chloride
Benzoyl chloride, 2,6-dimethoxy-
2,6-Dimethoxybenzoyl chloride
Identifiers:
SMILES:
COc1cccc(OC)c1C(=O)Cl
InChI:
InChI=1S/C9H9ClO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3
Key Properties
Boiling Point
125-132 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
64-66 °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 | 125-132 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDXRPDJVAUCBOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | 2,6-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 |
