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Molecule
Phenylmethyl 2-Chloroacetate
CAS: 140-18-1 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-18-1
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
140-18-1
SMILES
O=C(CCl)OCc1ccccc1
InChI Key
SOGXBRHOWDEKQB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Phenylmethyl 2-Chloroacetate Common Name
- Acetic acid, 2-chloro-, phenylmethyl ester Synonym
- Acetic acid, chloro-, benzyl ester Synonym
- Acetic acid, chloro-, phenylmethyl ester Synonym
- Phenylmethyl 2-chloroacetate Synonym
- Benzyl chloroacetate Synonym
- Benzyl α-chloroacetate Synonym
- Chloroacetic acid benzyl ester Synonym
- NSC 8061 Synonym
- Benzyl 2-chloroacetate 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 | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SOGXBRHOWDEKQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 2-chloroacetate | 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 | 1.9686000000000001 | RDKit |
| 1.9686 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 46.95800000000003 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 | 132 °C @ 12 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
