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Molecule
Benzenemethanamine, 3-Chloro-4-Methoxy-, Hydrochloride (1:1)
CAS: 41965-95-1 · C8H11Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41965-95-1
- Molecular Formula
- C8H11Cl2NO
- Molecular Mass
- 208.09 g/mol
Identifiers
CAS Registry Number
41965-95-1
SMILES
COc1ccc(CN)cc1Cl.Cl
InChI Key
IKWWOZCEHOYKAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
Names and Synonyms
- Benzenemethanamine, 3-Chloro-4-Methoxy-, Hydrochloride (1:1) Systematic Name
- Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1) Synonym
- Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride Synonym
- 3-Chloro-4-methoxybenzylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.09 g/mol | CAS Common Chemistry |
| 208.08800000000002 g/mol | RDKit | |
| 208.088 g/mol | RDKit | |
| 208.082 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC(=CC=C1OC)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IKWWOZCEHOYKAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-234 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2291000000000003 | RDKit |
| 2.2291 | RDKit | |
| Molar Refractivity | 53.14340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 207.021769332 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 = 208.09 g/mol. Edit any field — others recompute live.
