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Molecule
4-Iodo-2,6-Dimethylbenzenamine
CAS: 4102-53-8 · C8H10IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4102-53-8
- Molecular Formula
- C8H10IN
- Molecular Mass
- 247.08 g/mol
Identifiers
CAS Registry Number
4102-53-8
SMILES
Cc1cc(I)cc(C)c1N
InChI Key
BJJSUOOEBCCLNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H10IN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3
Names and Synonyms
- 4-Iodo-2,6-Dimethylbenzenamine Systematic Name
- Benzenamine, 4-iodo-2,6-dimethyl- Synonym
- 2,6-Xylidine, 4-iodo- Synonym
- 4-Iodo-2,6-dimethylbenzenamine Synonym
- 2,6-Dimethyl-4-iodoaniline Synonym
- 4-Iodo-2,6-dimethylaniline Synonym
- NSC 128900 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.08 g/mol | CAS Common Chemistry |
| 247.079 g/mol | RDKit | |
| Canonical SMILES | IC=1C=C(C(N)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10IN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJJSUOOEBCCLNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Iodo-2,6-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.49024 | RDKit |
| 2.4902 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 53.04540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 246.98579732 g/mol | RDKit |
| Boiling Point | 120 °C @ 0.998 Torr | CAS Common Chemistry |
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.
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MW = 247.08 g/mol. Edit any field — others recompute live.
