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Molecule
(2-Chloro-5-Iodophenyl)(4-Fluorophenyl)Methanone
CAS: 915095-86-2 · C13H7ClFIO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 915095-86-2
- Molecular Formula
- C13H7ClFIO
- Molecular Mass
- 360.55 g/mol
Identifiers
CAS Registry Number
915095-86-2
SMILES
O=C(c1ccc(F)cc1)c1cc(I)ccc1Cl
InChI Key
KNYGUQLVFSPVRI-UHFFFAOYSA-N
InChI
InChI=1S/C13H7ClFIO/c14-12-6-5-10(16)7-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H
Names and Synonyms
- (2-Chloro-5-Iodophenyl)(4-Fluorophenyl)Methanone Synonym
- Methanone, (2-chloro-5-iodophenyl)(4-fluorophenyl)- Synonym
- (2-Chloro-5-iodophenyl)(4-fluorophenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.55 g/mol | CAS Common Chemistry |
| 360.553 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C2=CC(I)=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H7ClFIO/c14-12-6-5-10(16)7-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=KNYGUQLVFSPVRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Chloro-5-iodophenyl)(4-fluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.314700000000002 | RDKit |
| 4.3147 | RDKit | |
| Molar Refractivity | 74.00150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 359.921418744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 360.55 g/mol. Edit any field — others recompute live.
