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N-(2-Chloroacetyl)Valine
CAS: 4090-17-9 | C7H12ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4090-17-9
Molecular Formula:
C7H12ClNO3
Molecular Mass:
193.63 g/mol
Names and Synonyms:
N-(2-Chloroacetyl)Valine
Valine, N-(2-chloroacetyl)-
Valine, N-(chloroacetyl)-, DL-
Valine, N-(chloroacetyl)-
DL-Valine, N-(chloroacetyl)-
N-(2-Chloroacetyl)valine
N-Chloroacetyl-DL-valine
NSC 401063
2-[(2-Chloroacetyl)amino]-3-methylbutanoic acid
2-(2-Chloroacetamido)-3-methylbutanoic acid
Identifiers:
SMILES:
CC(C)C(N=C(O)CCl)C(=O)O
InChI:
InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)
Key Properties
Melting Point
129.5-130.5 °C
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 | 193.63 g/mol | CAS Common Chemistry |
| 193.050570924 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)O)C(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LJRISAYPKJORFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5-130.5 °C | CAS Common Chemistry |
| Name | N-(2-Chloroacetyl)valine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.2909000000000002 | RDKit |
| Molar Refractivity | 47.045600000000015 | RDKit |
