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Molecule
N-Benzyl-2-Chloroacetamide
CAS: 2564-06-9 · C9H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2564-06-9
- Molecular Formula
- C9H10ClNO
- Molecular Mass
- 183.64 g/mol
Identifiers
CAS Registry Number
2564-06-9
SMILES
OC(CCl)=NCc1ccccc1
InChI Key
SRAXAXHQMCQHSH-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Names and Synonyms
- N-Benzyl-2-Chloroacetamide Synonym
- Acetamide, 2-chloro-N-(phenylmethyl)- Synonym
- Acetamide, N-benzyl-2-chloro- Synonym
- 2-Chloro-N-(phenylmethyl)acetamide Synonym
- N-Benzylchloroacetamide Synonym
- 2-Chloro-N-benzylacetamide Synonym
- N-Benzyl-2-chloroacetamide Synonym
- N-(Chloroacetyl)benzylamine Synonym
- NSC 60743 Synonym
- N-Benzyl-α-chloroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.64 g/mol | CAS Common Chemistry |
| 183.63800000000003 g/mol | RDKit | |
| 183.638 g/mol | RDKit | |
| 183.635 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1505 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SRAXAXHQMCQHSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5-94.5 °C | CAS Common Chemistry |
| Name | N-Benzyl-2-chloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.381900000000001 | RDKit |
| 2.3819 | RDKit | |
| Molar Refractivity | 50.92980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 183.64 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO.
