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Molecule
Chloroalanine
CAS: 2731-73-9 · C3H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2731-73-9
- Molecular Formula
- C3H6ClNO2
- Molecular Mass
- 123.54 g/mol
Identifiers
CAS Registry Number
2731-73-9
SMILES
N[C@@H](CCl)C(=O)O
InChI Key
ASBJGPTTYPEMLP-REOHCLBHSA-N
InChI
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
Names and Synonyms
- Chloroalanine Common Name
- L-Alanine, 3-chloro- Synonym
- Alanine, 3-chloro-, L- Synonym
- 3-Chloro-L-alanine Synonym
- β-Chloro-L-alanine Synonym
- L-β-Chloroalanine Synonym
- (2R)-β-Chloroalanine Synonym
- L-3-Chloroalanine Synonym
- (R)-2-Amino-3-chloropropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.53899999999997 g/mol | RDKit | |
| 123.539 g/mol | RDKit | |
| 123.536 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroalanine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ASBJGPTTYPEMLP-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C (decomp) @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 3-Chloro-L-alanine | CAS Common Chemistry |
| Chloroalanine | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.36290000000000006 | RDKit |
| -0.3629 | RDKit | |
| Molar Refractivity | 26.3312 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 123.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 123.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO2.
