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Molecule
Benzoyl Fluoride
CAS: 455-32-3 · C7H5FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 455-32-3
- Molecular Formula
- C7H5FO
- Molecular Mass
- 124.11 g/mol
Identifiers
CAS Registry Number
455-32-3
SMILES
O=C(F)c1ccccc1
InChI Key
HPMLGNIUXVXALD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO/c8-7(9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzoyl Fluoride Synonym
- Benzoyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.11 g/mol | CAS Common Chemistry |
| 124.11399999999995 g/mol | RDKit | |
| 124.114 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.155 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 154.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(F)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO/c8-7(9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=HPMLGNIUXVXALD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -28 °C | CAS Common Chemistry |
| Name | Benzoyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7963 | RDKit |
| Molar Refractivity | 31.880499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 124.032443 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 124.11 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FO.
