Back to Search
O-Formyl-D-Mandeloyl Chloride
CAS: 29169-64-0 | C9H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29169-64-0
Molecular Formula:
C9H7ClO3
Molecular Mass:
198.60 g/mol
Names and Synonyms:
O-Formyl-D-Mandeloyl Chloride
Benzeneacetyl chloride, α-(formyloxy)-, (αR)-
Mandeloyl chloride, formate, D-
Benzeneacetyl chloride, α-(formyloxy)-, (R)-
(αR)-α-(Formyloxy)benzeneacetyl chloride
O-Formyl-D-mandelic acid chloride
D-Phenyl(formyloxy)acetyl chloride
O-Formyl-D-mandeloyl chloride
O-Formyl-D-(-)-mandeloyl chloride
(-)-O-Formyl-D-mandeloyl chloride
R-(-)-O-Formylmandeloyl chloride
(R)-(-)-O-Formylmandeloyl chloride
(1R)-2-Chloro-2-oxo-1-phenylethyl formate
Identifiers:
SMILES:
O=CO[C@@H](C(=O)Cl)c1ccccc1
InChI:
InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
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 | 198.60 g/mol | CAS Common Chemistry |
| 198.60500000000002 g/mol | RDKit | |
| 198.008371764 g/mol | RDKit | |
| Canonical SMILES | O=COC(C(=O)Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNLABNPTWSKGDX-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | O-Formyl-D-mandeloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6661 | RDKit |
| Molar Refractivity | 47.19200000000002 | RDKit |
