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Molecule
Phenol, 3-Amino-, Hydrochloride (1:1)
CAS: 51-81-0 · C6H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-81-0
- Molecular Formula
- C6H8ClNO
- Molecular Mass
- 145.59 g/mol
Identifiers
CAS Registry Number
51-81-0
SMILES
Cl.Nc1cccc(O)c1
InChI Key
DCBCSMXGLXAXDM-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO.ClH/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;1H
Names and Synonyms
- Phenol, 3-Amino-, Hydrochloride (1:1) Systematic Name
- Phenol, 3-amino-, hydrochloride (1:1) Synonym
- Phenol, 3-amino-, hydrochloride Synonym
- m-Aminophenol hydrochloride Synonym
- 3-Aminophenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.59 g/mol | CAS Common Chemistry |
| 145.589 g/mol | RDKit | |
| 145.586 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO.ClH/c7-5-2-1-3-6(8)4-5;/h1-4,8H,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DCBCSMXGLXAXDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Phenol, 3-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.3961999999999999 | RDKit |
| 1.3962 | RDKit | |
| 1.44 | chempirical lib | |
| Molar Refractivity | 39.76720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.029441556 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 |
|---|
200 ppm
180
160
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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 = 145.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClNO.
