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Molecule
4-Fluorobenzophenone
CAS: 345-83-5 · C13H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 345-83-5
- Molecular Formula
- C13H9FO
- Molecular Mass
- 200.21 g/mol
Identifiers
CAS Registry Number
345-83-5
SMILES
O=C(c1ccccc1)c1ccc(F)cc1
InChI Key
OGTSHGYHILFRHD-UHFFFAOYSA-N
InChI
InChI=1S/C13H9FO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Fluorobenzophenone Synonym
- Methanone, (4-fluorophenyl)phenyl- Synonym
- Benzophenone, 4-fluoro- Synonym
- (4-Fluorophenyl)phenylmethanone Synonym
- 4-Fluorobenzophenone Synonym
- p-Fluorobenzophenone Synonym
- Phenyl 4-fluorophenyl ketone Synonym
- p-Fluorophenyl phenyl ketone Synonym
- NSC 88321 Synonym
- 4-Fluorophenyl phenyl ketone Synonym
- 1-(4′-Fluorophenyl)-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.21 g/mol | CAS Common Chemistry |
| 200.212 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9FO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OGTSHGYHILFRHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.056700000000001 | RDKit |
| 3.0567 | RDKit | |
| Molar Refractivity | 56.27450000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.063743128 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 = 200.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9FO.
