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Molecule
2-Phenoxyacetyl Chloride
CAS: 701-99-5 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 701-99-5
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
701-99-5
SMILES
O=C(Cl)COc1ccccc1
InChI Key
PKUPAJQAJXVUEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- 2-Phenoxyacetyl Chloride Systematic Name
- Acetyl chloride, 2-phenoxy- Synonym
- Acetyl chloride, phenoxy- Synonym
- 2-Phenoxyacetyl chloride Synonym
- Phenoxyacetyl chloride Synonym
- Phenyloxyacetyl chloride Synonym
- Phenoxyethanoyl chloride Synonym
- Phenoxyacetic acid chloride Synonym
- NSC 9808 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59500000000003 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PKUPAJQAJXVUEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-100.5 °C | CAS Common Chemistry |
| Name | 2-Phenoxyacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8308 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 42.79700000000002 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 | 95 °C @ 16 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 = 170.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
