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Molecule
Methyl (Αs)-Α-Amino-2-Chlorobenzeneacetate
CAS: 141109-14-0 · C9H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141109-14-0
- Molecular Formula
- C9H10ClNO2
- Molecular Mass
- 199.64 g/mol
Identifiers
CAS Registry Number
141109-14-0
SMILES
COC(=O)[C@@H](N)c1ccccc1Cl
InChI Key
UTWOZNRDJNWTPS-QMMMGPOBSA-N
InChI
InChI=1S/C9H10ClNO2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,11H2,1H3/t8-/m0/s1
Names and Synonyms
- Methyl (Αs)-Α-Amino-2-Chlorobenzeneacetate Synonym
- Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)- Synonym
- Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (+)- Synonym
- Methyl (αS)-α-amino-2-chlorobenzeneacetate Synonym
- (+)-(S)-Methyl α-amino-α-(2-chlorophenyl)acetate Synonym
- (S)-Methyl 2-(o-chlorophenyl)glycinate Synonym
- Methyl (2S)-(+)-amino(2-chlorophenyl)acetate Synonym
- Methyl (S)-2-amino-2-(2-chlorophenyl)acetate Synonym
- (S)-(+)-2-ChlorophenyLglycine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.64 g/mol | CAS Common Chemistry |
| 199.637 g/mol | RDKit | |
| 199.634 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,11H2,1H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UTWOZNRDJNWTPS-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | Methyl (αS)-α-amino-2-chlorobenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.5128 | RDKit |
| Molar Refractivity | 50.39640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 199.04000624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 199.64 g/mol. Edit any field — others recompute live.
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