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Molecule
3-Amino-2-Chloro-6-Methylphenol
CAS: 84540-50-1 · C7H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84540-50-1
- Molecular Formula
- C7H8ClNO
- Molecular Mass
- 157.60 g/mol
Identifiers
CAS Registry Number
84540-50-1
SMILES
Cc1ccc(N)c(Cl)c1O
InChI Key
XYRDGCCCBJITBH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3
Names and Synonyms
- 3-Amino-2-Chloro-6-Methylphenol Systematic Name
- Phenol, 3-amino-2-chloro-6-methyl- Synonym
- 3-Amino-2-chloro-6-methylphenol Synonym
- 2-Methyl-5-amino-6-chlorophenol Synonym
- 2-Chloro-3-amino-6-methylphenol Synonym
- 2-Chloro-6-methyl-3-aminophenol Synonym
- 6-Methyl-3-amino-2-chlorophenol Synonym
- 5-Amino-6-chloro-2-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.60 g/mol | CAS Common Chemistry |
| 157.60000000000002 g/mol | RDKit | |
| 157.6 g/mol | RDKit | |
| 157.597 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C(N)=CC=C(C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYRDGCCCBJITBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-chloro-6-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.93622 | RDKit |
| 1.9362 | RDKit | |
| Molar Refractivity | 42.26620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 157.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 157.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO.
