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Molecule
2,4-Dichloro-5-(1-Methylethoxy)Benzenamine
CAS: 41200-96-8 · C9H11Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41200-96-8
- Molecular Formula
- C9H11Cl2NO
- Molecular Mass
- 220.10 g/mol
Identifiers
CAS Registry Number
41200-96-8
SMILES
CC(C)Oc1cc(N)c(Cl)cc1Cl
InChI Key
RWRWIICNMOKBIQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3
Names and Synonyms
- 2,4-Dichloro-5-(1-Methylethoxy)Benzenamine Systematic Name
- Benzenamine, 2,4-dichloro-5-(1-methylethoxy)- Synonym
- 2,4-Dichloro-5-(1-methylethoxy)benzenamine Synonym
- 2,4-Dichloro-5-isopropoxyaniline Synonym
- 2,4-Dichloro-5-isopropoxyphenylamine Synonym
- 2,4-Dichloro-5-(propan-2-yloxy)aniline Synonym
- 2,4-Dichloro-5-propan-2-yloxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.10 g/mol | CAS Common Chemistry |
| 220.099 g/mol | RDKit | |
| 220.093 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=CC1OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWRWIICNMOKBIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-(1-methylethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.362800000000002 | RDKit |
| 3.3628 | RDKit | |
| Molar Refractivity | 56.63840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.021769332 g/mol | RDKit |
| Boiling Point | 102 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 220.10 g/mol. Edit any field — others recompute live.
