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Molecule
4-(Chloromethyl)Benzoyl Chloride
CAS: 876-08-4 · C8H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 876-08-4
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
876-08-4
SMILES
O=C(Cl)c1ccc(CCl)cc1
InChI Key
RCOVTJVRTZGSBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
Names and Synonyms
- 4-(Chloromethyl)Benzoyl Chloride Systematic Name
- Benzoyl chloride, 4-(chloromethyl)- Synonym
- p-Toluoyl chloride, α-chloro- Synonym
- 4-(Chloromethyl)benzoyl chloride Synonym
- α-Chloro-p-toluoyl chloride Synonym
- p-(Chloromethyl)benzoyl chloride Synonym
- NSC 508741 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.04 g/mol | CAS Common Chemistry |
| 189.041 g/mol | RDKit | |
| 189.035 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3034 g/cm3 @ 50 °C | 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 |
| 2.8044 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 46.18250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.979570172 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 22 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
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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 = 189.04 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O.
