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O-Acetylmandeloyl Chloride
CAS: 1638-63-7 | C10H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1638-63-7
Molecular Formula:
C10H9ClO3
Molecular Mass:
212.63 g/mol
Names and Synonyms:
O-Acetylmandeloyl Chloride
Benzeneacetyl chloride, α-(acetyloxy)-
Mandeloyl chloride, acetate
α-(Acetyloxy)benzeneacetyl chloride
Acetoxyphenylacetyl chloride
O-Acetylmandeloyl chloride
2-Acetoxy-2-phenylacetyl chloride
O-Acetylmandelyl chloride
α-Acetoxyphenylacetyl chloride
O-Acetylmandelic acid chloride
DL-O-Acetylmandeloyl chloride
NSC 28337
2-Chloro-2-oxo-1-phenylethyl acetate
Identifiers:
SMILES:
CC(=O)OC(C(=O)Cl)c1ccccc1
InChI:
InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
Key Properties
Boiling Point
134-136 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
36 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.63 g/mol | CAS Common Chemistry |
| 212.63200000000003 g/mol | RDKit | |
| 212.024021828 g/mol | RDKit | |
| Boiling Point | 134-136 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.0562 | RDKit |
| Molar Refractivity | 51.809000000000026 | RDKit |
