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4-(Chloromethyl)Benzoyl Chloride
CAS: 876-08-4 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
876-08-4
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
4-(Chloromethyl)Benzoyl Chloride
Benzoyl chloride, 4-(chloromethyl)-
p-Toluoyl chloride, α-chloro-
4-(Chloromethyl)benzoyl chloride
α-Chloro-p-toluoyl chloride
p-(Chloromethyl)benzoyl chloride
NSC 508741
Identifiers:
SMILES:
O=C(Cl)c1ccc(CCl)cc1
InChI:
InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
Key Properties
Boiling Point
150-155 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
30-31 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.30 g/cm³
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 | 189.04 g/mol | CAS Common Chemistry |
| 189.041 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3034 g/cm3 @ Temp: 50 °C | CAS Common Chemistry | |
| Boiling Point | 150-155 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCOVTJVRTZGSBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-(Chloromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.804400000000001 | RDKit |
| Molar Refractivity | 46.18250000000002 | RDKit |
