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Molecule
O-Acetylmandeloyl Chloride
CAS: 1638-63-7 · C10H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1638-63-7
- Molecular Formula
- C10H9ClO3
- Molecular Mass
- 212.63 g/mol
Identifiers
CAS Registry Number
1638-63-7
SMILES
CC(=O)OC(C(=O)Cl)c1ccccc1
InChI Key
BERNQQVIUAZUHY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
Names and Synonyms
- O-Acetylmandeloyl Chloride Synonym
- Benzeneacetyl chloride, α-(acetyloxy)- Synonym
- Mandeloyl chloride, acetate Synonym
- α-(Acetyloxy)benzeneacetyl chloride Synonym
- Acetoxyphenylacetyl chloride Synonym
- O-Acetylmandeloyl chloride Synonym
- 2-Acetoxy-2-phenylacetyl chloride Synonym
- O-Acetylmandelyl chloride Synonym
- α-Acetoxyphenylacetyl chloride Synonym
- O-Acetylmandelic acid chloride Synonym
- DL-O-Acetylmandeloyl chloride Synonym
- NSC 28337 Synonym
- 2-Chloro-2-oxo-1-phenylethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.63 g/mol | CAS Common Chemistry |
| 212.63200000000003 g/mol | RDKit | |
| 212.632 g/mol | RDKit | |
| 212.629 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(OC(=O)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BERNQQVIUAZUHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | O-Acetylmandeloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.0562 | RDKit |
| 1.93 | chempirical lib | |
| Molar Refractivity | 51.809000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 212.024021828 g/mol | RDKit |
| Boiling Point | 134-136 °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
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 212.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO3.
