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Molecule
N-[4-(Chloromethyl)Phenyl]Acetamide
CAS: 54777-65-0 · C9H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54777-65-0
- Molecular Formula
- C9H10ClNO
- Molecular Mass
- 183.64 g/mol
Identifiers
CAS Registry Number
54777-65-0
SMILES
CC(O)=Nc1ccc(CCl)cc1
InChI Key
CRHLVANTDHUAOY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3,(H,11,12)
Names and Synonyms
- N-[4-(Chloromethyl)Phenyl]Acetamide Common Name
- Acetamide, N-[4-(chloromethyl)phenyl]- Synonym
- p-Acetotoluidide, α-chloro- Synonym
- N-[4-(Chloromethyl)phenyl]acetamide Synonym
- 4′-(Chloromethyl)acetanilide Synonym
- 4-Acetylaminobenzyl chloride Synonym
- N-[p-(Chloromethyl)phenyl]acetamide Synonym
- 4-Acetamidobenzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.64 g/mol | CAS Common Chemistry |
| 183.63799999999998 g/mol | RDKit | |
| 183.638 g/mol | RDKit | |
| 183.635 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CRHLVANTDHUAOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | N-[4-(Chloromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.0333000000000006 | RDKit |
| 3.0333 | RDKit | |
| Molar Refractivity | 51.39680000000003 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
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 = 183.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO.
