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Molecule
N-(2-Chloroacetyl)Valine
CAS: 4090-17-9 · C7H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4090-17-9
- Molecular Formula
- C7H12ClNO3
- Molecular Mass
- 193.63 g/mol
Identifiers
CAS Registry Number
4090-17-9
SMILES
CC(C)C(N=C(O)CCl)C(=O)O
InChI Key
LJRISAYPKJORFZ-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2-Chloroacetyl)Valine Common Name
- Valine, N-(2-chloroacetyl)- Synonym
- Valine, N-(chloroacetyl)-, DL- Synonym
- Valine, N-(chloroacetyl)- Synonym
- DL-Valine, N-(chloroacetyl)- Synonym
- N-(2-Chloroacetyl)valine Synonym
- N-Chloroacetyl-DL-valine Synonym
- NSC 401063 Synonym
- 2-[(2-Chloroacetyl)amino]-3-methylbutanoic acid Synonym
- 2-(2-Chloroacetamido)-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.63 g/mol | CAS Common Chemistry |
| 193.627 g/mol | chempirical lib | |
| 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 |
| 1.2909 | RDKit | |
| Molar Refractivity | 47.045600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 193.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 193.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12ClNO3.
