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Molecule
2-Tert-Butylaniline
CAS: 6310-21-0 · C10H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6310-21-0
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
6310-21-0
SMILES
CC(C)(C)c1ccccc1N
InChI Key
AEIOZWYBDBVCGW-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3
Names and Synonyms
- 2-Tert-Butylaniline Systematic Name
- Benzenamine, 2-(1,1-dimethylethyl)- Synonym
- Aniline, o-tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)benzenamine Synonym
- 1-Amino-2-tert-butylbenzene Synonym
- 2-tert-Butylaniline Synonym
- o-tert-Butylaniline Synonym
- NSC 43044 Synonym
- 2-(1,1-Dimethylethyl)aniline Synonym
- 2-tert-Butylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.237 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9572 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEIOZWYBDBVCGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-161 °C | CAS Common Chemistry |
| Name | 2-tert-Butylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.5663 | RDKit |
| 2.47 | chempirical lib | |
| Molar Refractivity | 49.55440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 149.24 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
