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Molecule
2-Chlorophenyl Acetate
CAS: 4525-75-1 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4525-75-1
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
4525-75-1
SMILES
CC(=O)Oc1ccccc1Cl
InChI Key
CJPVPOYTTALCNX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3
Names and Synonyms
- 2-Chlorophenyl Acetate Systematic Name
- Acetic acid, 2-chlorophenyl ester Synonym
- Acetic acid, o-chlorophenyl ester Synonym
- Phenol, o-chloro-, acetate Synonym
- 2-Chlorophenyl acetate Synonym
- o-Chlorophenyl acetate Synonym
- o-Acetoxychlorobenzene Synonym
- NSC 404080 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2166 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=1C=CC=CC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJPVPOYTTALCNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20.5--19.5 °C | CAS Common Chemistry |
| Name | 2-Chlorophenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2653000000000008 | RDKit |
| 2.2653 | RDKit | |
| Molar Refractivity | 42.76100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
| Boiling Point | 103 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 170.59 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
