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Molecule
2-Fluoro-4-Iodoaniline
CAS: 29632-74-4 · C6H5FIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29632-74-4
- Molecular Formula
- C6H5FIN
- Molecular Mass
- 237.02 g/mol
Identifiers
CAS Registry Number
29632-74-4
SMILES
Nc1ccc(I)cc1F
InChI Key
CUMTUBVTKOYYOU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
Names and Synonyms
- 2-Fluoro-4-Iodoaniline Synonym
- Benzenamine, 2-fluoro-4-iodo- Synonym
- Aniline, 2-fluoro-4-iodo- Synonym
- 2-Fluoro-4-iodobenzenamine Synonym
- 2-Fluoro-4-iodoaniline Synonym
- 4-Iodo-2-fluoroaniline Synonym
- 2-Fluoro-4-iodophenylamine Synonym
- NSC 146507 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.02 g/mol | CAS Common Chemistry |
| 237.01500000000001 g/mol | RDKit | |
| 237.015 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(I)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUMTUBVTKOYYOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | 2-Fluoro-4-iodoaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0125 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 43.529399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.94507538 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 237.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FIN.
