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Molecule
3-Fluorobenzoyl Chloride
CAS: 1711-07-5 · C7H4ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1711-07-5
- Molecular Formula
- C7H4ClFO
- Molecular Mass
- 158.56 g/mol
Identifiers
CAS Registry Number
1711-07-5
SMILES
O=C(Cl)c1cccc(F)c1
InChI Key
SYVNVEGIRVXRQH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H
Names and Synonyms
- 3-Fluorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-fluoro- Synonym
- Benzoyl chloride, m-fluoro- Synonym
- Benzoyl chloride, m-fluoro- Synonym
- 3-Fluorobenzoyl chloride Synonym
- m-Fluorobenzoic acid chloride Synonym
- m-Fluorobenzoyl chloride Synonym
- NSC 88315 Synonym
- 3-Fluorobenzenecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.56 g/mol | CAS Common Chemistry |
| 158.55899999999997 g/mol | RDKit | |
| 158.559 g/mol | RDKit | |
| 158.556 g/mol | chempirical lib | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SYVNVEGIRVXRQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | 3-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
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
