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Molecule
O-Formyl-D-Mandeloyl Chloride
CAS: 29169-64-0 · C9H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29169-64-0
- Molecular Formula
- C9H7ClO3
- Molecular Mass
- 198.60 g/mol
Identifiers
CAS Registry Number
29169-64-0
SMILES
O=CO[C@@H](C(=O)Cl)c1ccccc1
InChI Key
ZNLABNPTWSKGDX-MRVPVSSYSA-N
InChI
InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
Names and Synonyms
- O-Formyl-D-Mandeloyl Chloride Synonym
- Benzeneacetyl chloride, α-(formyloxy)-, (αR)- Synonym
- Mandeloyl chloride, formate, D- Synonym
- Benzeneacetyl chloride, α-(formyloxy)-, (R)- Synonym
- (αR)-α-(Formyloxy)benzeneacetyl chloride Synonym
- O-Formyl-D-mandelic acid chloride Synonym
- D-Phenyl(formyloxy)acetyl chloride Synonym
- O-Formyl-D-mandeloyl chloride Synonym
- O-Formyl-D-(-)-mandeloyl chloride Synonym
- (-)-O-Formyl-D-mandeloyl chloride Synonym
- R-(-)-O-Formylmandeloyl chloride Synonym
- (R)-(-)-O-Formylmandeloyl chloride Synonym
- (1R)-2-Chloro-2-oxo-1-phenylethyl formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.60 g/mol | CAS Common Chemistry |
| 198.60500000000002 g/mol | RDKit | |
| 198.605 g/mol | RDKit | |
| 198.602 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.6661 | RDKit |
| 1.54 | chempirical lib | |
| Molar Refractivity | 47.19200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 198.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
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MW = 198.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClO3.
