Back to Search
Molecule
Benzoic Acid, 3-Chloro-, Ethyl Ester
CAS: 1128-76-3 · C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1128-76-3
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
1128-76-3
SMILES
CCOC(=O)c1cccc(Cl)c1
InChI Key
LVFRSNCBCHABAM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 3-Chloro-, Ethyl Ester Synonym
- Benzoic acid, 3-chloro-, ethyl ester Synonym
- Benzoic acid, m-chloro-, ethyl ester Synonym
- Ethyl m-chlorobenzoate Synonym
- Ethyl 3-chlorobenzoate Synonym
- 3-Chlorobenzoic acid ethyl ester Synonym
- NSC 67339 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 | |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVFRSNCBCHABAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.516700000000001 | RDKit |
| 2.5167 | RDKit | |
| Molar Refractivity | 47.408500000000025 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 |
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.
