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Molecule
(S)-2-Chloromandelic Acid
CAS: 52950-19-3 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52950-19-3
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
52950-19-3
SMILES
O=C(O)[C@@H](O)c1ccccc1Cl
InChI Key
RWOLDZZTBNYTMS-ZETCQYMHSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m0/s1
Names and Synonyms
- (S)-2-Chloromandelic Acid Synonym
- Benzeneacetic acid, 2-chloro-α-hydroxy-, (αS)- Synonym
- Benzeneacetic acid, 2-chloro-α-hydroxy-, (S)- Synonym
- (αS)-2-Chloro-α-hydroxybenzeneacetic acid Synonym
- (S)-2-Chloromandelic acid Synonym
- (S)-(+)-2-Hydroxy-2-(2-chlorophenyl)acetic acid Synonym
- (S)-2-(2-Chlorophenyl)-2-hydroxyethanoic acid Synonym
- (S)-o-Chloromandelic acid Synonym
- (+)-2-Chloromandelic acid Synonym
- (S)-(+)-2-Chloromandelic Acid Synonym
- (2S)-2-(2-Chlorophenyl)-2-hydroxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(O)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RWOLDZZTBNYTMS-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | (S)-2-Chloromandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.458 | RDKit |
| 1.45 | chempirical lib | |
| Molar Refractivity | 44.04760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.00837176399997 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.
External Resources
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MW = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
