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Molecule
Ethanol, 2-Chloro-, 1-Benzoate
CAS: 939-55-9 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-55-9
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
939-55-9
SMILES
O=C(OCCCl)c1ccccc1
InChI Key
ANPPGQUFDXLAGY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Ethanol, 2-Chloro-, 1-Benzoate Systematic Name
- Ethanol, 2-chloro-, 1-benzoate Synonym
- 2-Chloroethyl benzoate Synonym
- Benzoic acid 2-chloroethyl ester Synonym
- β-Chloroethyl benzoate Synonym
- NSC 44612 Synonym
- Chloroethylbenzoate Synonym
- Ethanol, 2-chloro-, benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62200000000004 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1789 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ANPPGQUFDXLAGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | Ethanol, 2-chloro-, 1-benzoate | 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 | 2.0822000000000003 | RDKit |
| 2.0822 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.444500000000026 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 | 256-257 °C @ 752 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 = 184.62 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
