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Molecule
4-Fluorobenzoyl Chloride
CAS: 403-43-0 · C7H4ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 403-43-0
- Molecular Formula
- C7H4ClFO
- Molecular Mass
- 158.56 g/mol
Identifiers
CAS Registry Number
403-43-0
SMILES
O=C(Cl)c1ccc(F)cc1
InChI Key
CZKLEJHVLCMVQR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H
Names and Synonyms
- 4-Fluorobenzoyl Chloride Synonym
- Benzoyl chloride, 4-fluoro- Synonym
- Benzoyl chloride, p-fluoro- Synonym
- 4-Fluorobenzoyl chloride Synonym
- p-Fluorobenzoyl chloride Synonym
- p-Fluorobenzoic acid chloride Synonym
- 4-Fluorobenzenecarbonyl chloride Synonym
- 4-Fluorobenzoic acid chloride Synonym
- NSC 88305 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.56 g/mol | CAS Common Chemistry |
| 158.559 g/mol | RDKit | |
| 158.556 g/mol | chempirical lib | |
| Boiling Point | 191-192 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CZKLEJHVLCMVQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzoyl 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 | 2.2047 | RDKit |
| Molar Refractivity | 36.583500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.993470648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 158.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFO.
