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Molecule
6-Amino-2,4-Dichloro-3-Methylphenol
CAS: 40677-44-9 · C7H7Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40677-44-9
- Molecular Formula
- C7H7Cl2NO
- Molecular Mass
- 192.05 g/mol
Identifiers
CAS Registry Number
40677-44-9
SMILES
Cc1c(Cl)cc(N)c(O)c1Cl
InChI Key
QDOGSLSGLUTSQL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2NO/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,10H2,1H3
Names and Synonyms
- 6-Amino-2,4-Dichloro-3-Methylphenol Systematic Name
- Phenol, 6-amino-2,4-dichloro-3-methyl- Synonym
- 6-Amino-2,4-dichloro-3-methylphenol Synonym
- 2-Amino-4,6-dichloro-5-methylphenol Synonym
- 6-Amino-2,4-dichloro-m-cresol Synonym
- 3,5-Dichloro-2-hydroxy-4-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.05 g/mol | CAS Common Chemistry |
| 192.04500000000002 g/mol | RDKit | |
| 192.045 g/mol | RDKit | |
| 192.039 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C(O)=C(Cl)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2NO/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QDOGSLSGLUTSQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | 6-Amino-2,4-dichloro-3-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5896200000000005 | RDKit |
| 2.5896 | RDKit | |
| Molar Refractivity | 47.27620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 190.990469204 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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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.
External Resources
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MW = 192.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl2NO.
