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Molecule
Benzoic Acid, 3-(Chloromethyl)-, Ethyl Ester
CAS: 54589-54-7 · C10H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54589-54-7
- Molecular Formula
- C10H11ClO2
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
54589-54-7
SMILES
CCOC(=O)c1cccc(CCl)c1
InChI Key
ZJNVMXXFCNKXLT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
Names and Synonyms
- Benzoic Acid, 3-(Chloromethyl)-, Ethyl Ester Systematic Name
- Benzoic acid, 3-(chloromethyl)-, ethyl ester Synonym
- Ethyl m-(chloromethyl)benzoate Synonym
- Ethyl 3-chloromethylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.64899999999997 g/mol | RDKit | |
| 198.649 g/mol | RDKit | |
| 198.646 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJNVMXXFCNKXLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-(chloromethyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.602100000000001 | RDKit |
| 2.6021 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 51.95550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 198.044757272 g/mol | RDKit |
| Boiling Point | 168-169 °C @ 25 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 = 198.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO2.
