Back to Search
Molecule
4-Ethoxybenzoyl Chloride
CAS: 16331-46-7 · C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16331-46-7
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
16331-46-7
SMILES
CCOc1ccc(C(=O)Cl)cc1
InChI Key
XLWQUESMILVIPR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
Names and Synonyms
- 4-Ethoxybenzoyl Chloride Synonym
- Benzoyl chloride, 4-ethoxy- Synonym
- Benzoyl chloride, p-ethoxy- Synonym
- 4-Ethoxybenzoyl chloride Synonym
- m-Ethoxybenzoyl chloride Synonym
- p-Ethoxybenzoyl chloride Synonym
- 4-Ethoxybenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLWQUESMILVIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4643000000000006 | RDKit |
| 2.4643 | RDKit | |
| Molar Refractivity | 47.79450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
| Boiling Point | 130-139 °C @ 16 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
Convert
Quick conversion
MW = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
3-(3-Chlorophenyl)Propanoic Acid
CAS 21640-48-2
Ethanone, 2-chloro-1-(4-methoxyphenyl)-
CAS 2196-99-8
2-(4-Chlorophenyl)-1,3-Dioxolane
CAS 2403-54-5
1-[3-(Chloromethyl)-4-Hydroxyphenyl]Ethanone
CAS 24085-05-0
Benzoic Acid, 3-Chloro-, Ethyl Ester
CAS 1128-76-3
Methyl 4-(Chloromethyl)Benzoate
CAS 34040-64-7
