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Molecule
(3,4-Difluorophenyl)Phenylmethanone
CAS: 85118-07-6 · C13H8F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85118-07-6
- Molecular Formula
- C13H8F2O
- Molecular Mass
- 218.20 g/mol
Identifiers
CAS Registry Number
85118-07-6
SMILES
O=C(c1ccccc1)c1ccc(F)c(F)c1
InChI Key
ZJTYHSBOZAQQGF-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- (3,4-Difluorophenyl)Phenylmethanone Systematic Name
- Methanone, (3,4-difluorophenyl)phenyl- Synonym
- (3,4-Difluorophenyl)phenylmethanone Synonym
- 3,4-Difluorobenzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.20 g/mol | CAS Common Chemistry |
| 218.20199999999997 g/mol | RDKit | |
| 218.202 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(F)C(F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZJTYHSBOZAQQGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3,4-Difluorophenyl)phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.195800000000001 | RDKit |
| 3.1958 | RDKit | |
| Molar Refractivity | 56.23250000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.054321316 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 |
|---|
200 ppm
180
160
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120
100
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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 = 218.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8F2O.
