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Molecule
4-(Dimethylamino)Benzoyl Chloride
CAS: 4755-50-4 · C9H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4755-50-4
- Molecular Formula
- C9H10ClNO
- Molecular Mass
- 183.64 g/mol
Identifiers
CAS Registry Number
4755-50-4
SMILES
CN(C)c1ccc(C(=O)Cl)cc1
InChI Key
UGJDXRVQCYBXAJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3
Names and Synonyms
- 4-(Dimethylamino)Benzoyl Chloride Synonym
- Benzoyl chloride, 4-(dimethylamino)- Synonym
- Benzoyl chloride, p-(dimethylamino)- Synonym
- 4-(Dimethylamino)benzoyl chloride Synonym
- p-(Dimethylamino)benzoyl chloride Synonym
- 4-(Dimethylamino)benzoic acid chloride Synonym
- 4-(N,N-Dimethylamino)benzoyl chloride Synonym
- 4-[Dimethylamino]benzoic acid chloride Synonym
- p-(N,N-Dimethylamino)benzoyl 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(Cl)C1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGJDXRVQCYBXAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.700078125 °C | CAS Common Chemistry |
| Name | 4-(Dimethylamino)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.1315999999999997 | RDKit |
| 2.1316 | RDKit | |
| 2.06 | chempirical lib | |
| Molar Refractivity | 50.95250000000002 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 |
| Boiling Point | 180 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
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.
