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Molecule
4-Amino-3,5-Dimethylphenol
CAS: 3096-70-6 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3096-70-6
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
3096-70-6
SMILES
Cc1cc(O)cc(C)c1N
InChI Key
GCWYXRHXGLFVFE-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3
Names and Synonyms
- 4-Amino-3,5-Dimethylphenol Synonym
- Phenol, 4-amino-3,5-dimethyl- Synonym
- 3,5-Xylenol, 4-amino- Synonym
- 4-Amino-3,5-dimethylphenol Synonym
- 4-Hydroxy-2,6-dimethylaniline Synonym
- 3,5-Dimethyl-4-aminophenol Synonym
- 4-Hydroxy-2,6-xylidine Synonym
- 4-Amino-3,5-xylenol Synonym
- NSC 38030 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18199999999996 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C(N)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dimethylphenol | 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 | 1.5912399999999998 | RDKit |
| 1.5912 | RDKit | |
| Molar Refractivity | 41.99320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 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
180
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
