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Molecule
(Αs)-Α-Amino-2-Chlorobenzeneacetic Acid
CAS: 141315-50-6 · C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141315-50-6
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
141315-50-6
SMILES
N[C@H](C(=O)O)c1ccccc1Cl
InChI Key
LMIZLNPFTRQPSF-ZETCQYMHSA-N
InChI
InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
Names and Synonyms
- (Αs)-Α-Amino-2-Chlorobenzeneacetic Acid Synonym
- Benzeneacetic acid, α-amino-2-chloro-, (αS)- Synonym
- Benzeneacetic acid, α-amino-2-chloro-, (S)- Synonym
- (αS)-α-Amino-2-chlorobenzeneacetic acid Synonym
- L-(o-Chlorophenyl)glycine Synonym
- (S)-2-Chlorophenylglycine Synonym
- (S)-2-Amino-2-(2-chlorophenyl)aceticacid Synonym
- (S)-2-Amino-2-(2-chlorophenyl)acetic acid Synonym
- (2S)-2-Azaniumyl-2-(2-chlorophenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.607 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LMIZLNPFTRQPSF-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 184.4-185.7 °C | CAS Common Chemistry |
| Name | (αS)-α-Amino-2-chlorobenzeneacetic 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.4243999999999999 | RDKit |
| 1.4244 | RDKit | |
| 1.38 | chempirical lib | |
| Molar Refractivity | 46.01620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 185.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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 = 185.61 g/mol. Edit any field — others recompute live.
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