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Molecule
NSC 159085
CAS: 5961-59-1 · C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5961-59-1
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
5961-59-1
SMILES
CNc1ccc(OC)cc1
InChI Key
JFXDIXYFXDOZIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9H,1-2H3
Names and Synonyms
- NSC 159085 Synonym
- 4-Methoxy-N-Methylbenzenamine Synonym
- Benzenamine, 4-methoxy-N-methyl- Synonym
- p-Anisidine, N-methyl- Synonym
- 4-Methoxy-N-methylbenzenamine Synonym
- N-Methyl-p-anisidine Synonym
- p-Methoxy-N-methylaniline Synonym
- 4-Methoxy-N-methylaniline Synonym
- N-Methyl-4-methoxyaniline Synonym
- p-Methoxy-N-methylaminobenzene Synonym
- N-Methyl-4-anisidine Synonym
- N-Methyl-p-methoxyaniline Synonym
- N-Methyl-4-methoxybenzenamine Synonym
- 4-(Methylamino)anisole Synonym
- N-(4-Methoxyphenyl)-N-methylamine Synonym
- N-(4-Methoxyphenyl)methylamine Synonym
- N-Methyl-N-(4-methoxyphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFXDIXYFXDOZIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 4-Methoxy-N-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 1.7368999999999999 | RDKit |
| 1.7369 | RDKit | |
| Molar Refractivity | 42.54070000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
| Boiling Point | 111-113 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
