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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
Names and Synonyms:
Chloroalanine
L-Alanine, 3-chloro-
Alanine, 3-chloro-, L-
3-Chloro-L-alanine
β-Chloro-L-alanine
L-β-Chloroalanine
(2R)-β-Chloroalanine
L-3-Chloroalanine
(R)-2-Amino-3-chloropropanoic acid
Identifiers:
SMILES:
N[C@@H](CCl)C(=O)O
InChI:
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
Key Properties
Melting Point
166-167 °C (decomp) @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.53899999999997 g/mol | RDKit | |
| 123.008706112 g/mol | RDKit | |
| 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 |
| LogP | -0.36290000000000006 | RDKit |
| Molar Refractivity | 26.3312 | RDKit |
