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Molecule
Benzenamine, 4-Methoxy-, Hydrochloride (1:1)
CAS: 20265-97-8 · C7H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20265-97-8
- Molecular Formula
- C7H10ClNO
- Molecular Mass
- 159.62 g/mol
Identifiers
CAS Registry Number
20265-97-8
SMILES
COc1ccc(N)cc1.Cl
InChI Key
VQYJLACQFYZHCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
Names and Synonyms
- Benzenamine, 4-Methoxy-, Hydrochloride (1:1) Synonym
- Benzenamine, 4-methoxy-, hydrochloride (1:1) Synonym
- p-Anisidine, hydrochloride Synonym
- Benzenamine, 4-methoxy-, hydrochloride Synonym
- p-Anisidine monohydrochloride Synonym
- 4-Methoxyaniline hydrochloride Synonym
- p-Methoxyaniline hydrochloride Synonym
- p-Methoxyanilinium chloride Synonym
- 4-Methoxybenzenamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.62 g/mol | CAS Common Chemistry |
| 159.616 g/mol | RDKit | |
| 159.613 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(N)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VQYJLACQFYZHCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Benzenamine, 4-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.6991999999999998 | RDKit |
| 1.6992 | RDKit | |
| 1.83 | chempirical lib | |
| Molar Refractivity | 44.65440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
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MW = 159.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10ClNO.
