Back to Search
Molecule
(4-Chloro-3-Nitrophenyl)(4-Fluorophenyl)Methanone
CAS: 31431-16-0 · C13H7ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31431-16-0
- Molecular Formula
- C13H7ClFNO3
- Molecular Mass
- 279.65 g/mol
Identifiers
CAS Registry Number
31431-16-0
SMILES
O=C(c1ccc(F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
ZUMMQWOIAMKUOT-UHFFFAOYSA-N
InChI
InChI=1S/C13H7ClFNO3/c14-11-6-3-9(7-12(11)16(18)19)13(17)8-1-4-10(15)5-2-8/h1-7H
Names and Synonyms
- (4-Chloro-3-Nitrophenyl)(4-Fluorophenyl)Methanone Synonym
- Methanone, (4-chloro-3-nitrophenyl)(4-fluorophenyl)- Synonym
- Benzophenone, 4-chloro-4′-fluoro-3-nitro- Synonym
- (4-Chloro-3-nitrophenyl)(4-fluorophenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.65 g/mol | CAS Common Chemistry |
| 279.654 g/mol | RDKit | |
| 279.651 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C2=CC=C(Cl)C(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H7ClFNO3/c14-11-6-3-9(7-12(11)16(18)19)13(17)8-1-4-10(15)5-2-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUMMQWOIAMKUOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Chloro-3-nitrophenyl)(4-fluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 3.6183000000000023 | RDKit |
| 3.6183 | RDKit | |
| Molar Refractivity | 67.9389 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.00984898400003 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
Convert
Quick conversion
MW = 279.65 g/mol. Edit any field — others recompute live.
