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Molecule
N-(2-Hydroxyethyl)Aniline
CAS: 122-98-5 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-98-5
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
122-98-5
SMILES
OCCNc1ccccc1
InChI Key
MWGATWIBSKHFMR-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
Names and Synonyms
- N-(2-Hydroxyethyl)Aniline Synonym
- Ethanol, 2-(phenylamino)- Synonym
- Ethanol, 2-anilino- Synonym
- 2-(Phenylamino)ethanol Synonym
- N-(β-Hydroxyethyl)aniline Synonym
- N-(2-Hydroxyethyl)phenylamine Synonym
- N-Phenylethanolamine Synonym
- Benzenamine, N-(2-hydroxyethyl)- Synonym
- 2-Anilinoethanol Synonym
- N-(2-Hydroxyethyl)aniline Synonym
- β-Anilinoethanol Synonym
- N-Ethanolaniline Synonym
- N-(2-Hydroxyethyl)benzenamine Synonym
- N-Phenyl-2-aminoethanol Synonym
- NSC 8393 Synonym
- N-Anilinoethanol Synonym
- 2-(Phenylamino)ethan-1-ol 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 | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.101 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 279.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MWGATWIBSKHFMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | N-(2-Hydroxyethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.0908 | RDKit |
| Molar Refractivity | 42.01750000000002 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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Quick conversion
MW = 137.18 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
