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Molecule
3-Chlorobenzoyl Chloride
CAS: 618-46-2 · C7H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-46-2
- Molecular Formula
- C7H4Cl2O
- Molecular Mass
- 175.01 g/mol
Identifiers
CAS Registry Number
618-46-2
SMILES
O=C(Cl)c1cccc(Cl)c1
InChI Key
WHIHIKVIWVIIER-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
Names and Synonyms
- 3-Chlorobenzoyl Chloride Synonym
- Benzoyl chloride, 3-chloro- Synonym
- Benzoyl chloride, m-chloro- Synonym
- 3-Chlorobenzoyl chloride Synonym
- m-Chlorobenzoyl chloride Synonym
- NSC 41886 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 225 °C | CAS Common Chemistry |
| Molecular Mass | 175.01 g/mol | CAS Common Chemistry |
| 175.01399999999998 g/mol | RDKit | |
| 175.014 g/mol | RDKit | |
| 175.008 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WHIHIKVIWVIIER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.719000000000001 | RDKit |
| 2.719 | RDKit | |
| Molar Refractivity | 41.635500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.963920108 g/mol | RDKit |
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
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.
External Resources
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MW = 175.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2O.
