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Phenol, 4-(Aminomethyl)-2-Methoxy-, Hydrochloride (1:1)
CAS: 7149-10-2 | C8H12ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7149-10-2
Molecular Formula:
C8H12ClNO2
Molecular Mass:
189.64 g/mol
Names and Synonyms:
Phenol, 4-(Aminomethyl)-2-Methoxy-, Hydrochloride (1:1)
Phenol, 4-(aminomethyl)-2-methoxy-, hydrochloride (1:1)
p-Cresol, α-amino-2-methoxy-, hydrochloride
Phenol, 4-(aminomethyl)-2-methoxy-, hydrochloride
Creosol, α-amino-, hydrochloride
Vanillylamine hydrochloride
3-Methoxy-4-hydroxybenzylamine hydrochloride
4-(Aminomethyl)-2-methoxyphenol hydrochloride
α-Aminocreosol hydrochloride
α-Amino-2-methoxy-p-cresol hydrochloride
4-Hydroxy-3-methoxybenzylamine hydrochloride
4-Hydroxy-3-methoxybenzylamine monohydrochloride
(4-Hydroxy-3-methoxyphenyl)methanaminium chloride
Identifiers:
SMILES:
COc1cc(CN)ccc1O.Cl
InChI:
InChI=1S/C8H11NO2.ClH/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;1H
Key Properties
Melting Point
227 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.64200000000002 g/mol | RDKit | |
| 189.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1OC)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.ClH/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PUDMGOSXPCMUJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Name | Phenol, 4-(aminomethyl)-2-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| LogP | 1.2812999999999999 | RDKit |
| Molar Refractivity | 49.79820000000002 | RDKit |
