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Molecule
O-Anisidine, Hydrochloride
CAS: 134-29-2 · C7H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-29-2
- Molecular Formula
- C7H10ClNO
- Molecular Mass
- 159.62 g/mol
Identifiers
CAS Registry Number
134-29-2
SMILES
COc1ccccc1N.Cl
InChI Key
XCZCWGVXRBJCCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
Names and Synonyms
- O-Anisidine, Hydrochloride Synonym
- Benzenamine, 2-methoxy-, hydrochloride (1:1) Synonym
- o-Anisidine, hydrochloride Synonym
- Benzenamine, 2-methoxy-, hydrochloride Synonym
- C.I. 37115 Synonym
- Fast Red BB Base Synonym
- 2-Methoxyaniline hydrochloride Synonym
- o-Methoxyaniline hydrochloride Synonym
- 2-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(C=1C=CC=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XCZCWGVXRBJCCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | o-Anisidine, hydrochloride | 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
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.
External Resources
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MW = 159.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10ClNO.
