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Molecule
Phenol, 6-Amino-2,4-Dichloro-3-Methyl-, Hydrochloride (1:1)
CAS: 39549-31-0 · C7H8Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39549-31-0
- Molecular Formula
- C7H8Cl3NO
- Molecular Mass
- 228.51 g/mol
Identifiers
CAS Registry Number
39549-31-0
SMILES
Cc1c(Cl)cc(N)c(O)c1Cl.Cl
InChI Key
ZOQYQHLEDJOHOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2NO.ClH/c1-3-4(8)2-5(10)7(11)6(3)9;/h2,11H,10H2,1H3;1H
Names and Synonyms
- Phenol, 6-Amino-2,4-Dichloro-3-Methyl-, Hydrochloride (1:1) Synonym
- Phenol, 6-amino-2,4-dichloro-3-methyl-, hydrochloride (1:1) Synonym
- Phenol, 6-amino-2,4-dichloro-3-methyl-, hydrochloride Synonym
- m-Cresol, 6-amino-2,4-dichloro-, hydrochloride Synonym
- 2-Amino-4,6-dichloro-5-methylphenol hydrochloride Synonym
- 3,5-Dichloro-6-hydroxy-4-methylaniline hydrochloride Synonym
- PC 87 Synonym
- 6-Amino-2,4-dichloro-3-methylphenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.51 g/mol | CAS Common Chemistry |
| 228.50600000000003 g/mol | RDKit | |
| 228.506 g/mol | RDKit | |
| 228.497 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=C(N)C(O)=C(Cl)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2NO.ClH/c1-3-4(8)2-5(10)7(11)6(3)9;/h2,11H,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZOQYQHLEDJOHOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >230 °C | CAS Common Chemistry |
| Name | Phenol, 6-amino-2,4-dichloro-3-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.01142 | RDKit |
| 3.0114 | RDKit | |
| 2.96 | chempirical lib | |
| Molar Refractivity | 54.524200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 226.967146916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 228.51 g/mol. Edit any field — others recompute live.
