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4-Iodo-2-Methylaniline
CAS: 13194-68-8 | C7H8IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13194-68-8
Molecular Formula:
C7H8IN
Molecular Mass:
233.05 g/mol
Names and Synonyms:
4-Iodo-2-Methylaniline
Benzenamine, 4-iodo-2-methyl-
o-Toluidine, 4-iodo-
4-Iodo-2-methylbenzenamine
4-Iodo-o-toluidine
4-Iodo-2-methylaniline
2-Amino-5-iodotoluene
NSC 60731
2-Methyl-4-iodoaniline
4-Iodo-2-Methylbenzenamine
Identifiers:
SMILES:
Cc1cc(I)ccc1N
InChI:
InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
Key Properties
Melting Point
88 °C
CAS Common Chemistry
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 | 233.05 g/mol | CAS Common Chemistry |
| 233.05200000000002 g/mol | RDKit | |
| 232.970147256 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGKLFAQCHHCZRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 4-Iodo-2-methylaniline | 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 | 2.18182 | RDKit |
| Molar Refractivity | 48.308400000000006 | RDKit |
