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Molecule
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
Identifiers
CAS Registry Number
7149-10-2
SMILES
COc1cc(CN)ccc1O.Cl
InChI Key
PUDMGOSXPCMUJZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2.ClH/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;1H
Names and Synonyms
- Phenol, 4-(Aminomethyl)-2-Methoxy-, Hydrochloride (1:1) Synonym
- Phenol, 4-(aminomethyl)-2-methoxy-, hydrochloride (1:1) Synonym
- p-Cresol, α-amino-2-methoxy-, hydrochloride Synonym
- Phenol, 4-(aminomethyl)-2-methoxy-, hydrochloride Synonym
- Creosol, α-amino-, hydrochloride Synonym
- Vanillylamine hydrochloride Synonym
- 3-Methoxy-4-hydroxybenzylamine hydrochloride Synonym
- 4-(Aminomethyl)-2-methoxyphenol hydrochloride Synonym
- α-Aminocreosol hydrochloride Synonym
- α-Amino-2-methoxy-p-cresol hydrochloride Synonym
- 4-Hydroxy-3-methoxybenzylamine hydrochloride Synonym
- 4-Hydroxy-3-methoxybenzylamine monohydrochloride Synonym
- (4-Hydroxy-3-methoxyphenyl)methanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.64200000000002 g/mol | RDKit | |
| 189.642 g/mol | RDKit | |
| 189.639 g/mol | chempirical lib | |
| 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 |
| 55.48 Ų | RDKit | |
| LogP | 1.2812999999999999 | RDKit |
| 1.2813 | RDKit | |
| Molar Refractivity | 49.79820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 189.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClNO2.
