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(3,4-Difluorophenyl)Phenylmethanone
CAS: 85118-07-6 | C13H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85118-07-6
Molecular Formula:
C13H8F2O
Molecular Mass:
218.20 g/mol
Names and Synonyms:
(3,4-Difluorophenyl)Phenylmethanone
Methanone, (3,4-difluorophenyl)phenyl-
(3,4-Difluorophenyl)phenylmethanone
3,4-Difluorobenzophenone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(F)c(F)c1
InChI:
InChI=1S/C13H8F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.20 g/mol | CAS Common Chemistry |
| 218.20199999999997 g/mol | RDKit | |
| 218.054321316 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 |
| Molar Refractivity | 56.23250000000001 | RDKit |
