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Molecule
2,5-Dimethoxybenzoyl Chloride
CAS: 17918-14-8 · C9H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17918-14-8
- Molecular Formula
- C9H9ClO3
- Molecular Mass
- 200.62 g/mol
Identifiers
CAS Registry Number
17918-14-8
SMILES
COc1ccc(OC)c(C(=O)Cl)c1
InChI Key
YARKPRSRXZGKNI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 2,5-Dimethoxybenzoyl Chloride Synonym
- Benzoyl chloride, 2,5-dimethoxy- Synonym
- 2,5-Dimethoxybenzoyl chloride Synonym
- 2,5-Dimethoxyphenylcarbonyl 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)C1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YARKPRSRXZGKNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,5-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 | 163-164 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
