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Molecule
Benzenamine, 2-Chloro-5-Methoxy-, Hydrochloride (1:1)
CAS: 85006-21-9 · C7H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85006-21-9
- Molecular Formula
- C7H9Cl2NO
- Molecular Mass
- 194.06 g/mol
Identifiers
CAS Registry Number
85006-21-9
SMILES
COc1ccc(Cl)c(N)c1.Cl
InChI Key
NQWBPXKJBZYGHZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
Names and Synonyms
- Benzenamine, 2-Chloro-5-Methoxy-, Hydrochloride (1:1) Systematic Name
- Benzenamine, 2-chloro-5-methoxy-, hydrochloride (1:1) Synonym
- Benzenamine, 2-chloro-5-methoxy-, hydrochloride Synonym
- 2-Chloro-5-methoxyaniline hydrochloride Synonym
- 6-Chloro-m-anisidine hydrochloride Synonym
- 6-Chloro-3-methoxyaniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.06 g/mol | CAS Common Chemistry |
| 194.061 g/mol | RDKit | |
| 194.055 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(OC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NQWBPXKJBZYGHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C (decomp) | CAS Common Chemistry |
| Name | Benzenamine, 2-chloro-5-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.3526000000000002 | RDKit |
| 2.3526 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 49.664400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 194.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9Cl2NO.
