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Molecule
2-Isopropylaniline
CAS: 643-28-7 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 643-28-7
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
643-28-7
SMILES
CC(C)c1ccccc1N
InChI Key
YKOLZVXSPGIIBJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
Names and Synonyms
- 2-Isopropylaniline Systematic Name
- Benzenamine, 2-(1-methylethyl)- Synonym
- Aniline, o-isopropyl- Synonym
- 2-(1-Methylethyl)benzenamine Synonym
- 2-Isopropylaniline Synonym
- o-Isopropylaniline Synonym
- o-Cumidine Synonym
- 2-Aminoisopropylbenzene Synonym
- o-Aminoisopropylbenzene Synonym
- 1-Amino-2-isopropylbenzene Synonym
- o-Aminocumene Synonym
- 2-(1-Methylethyl)aniline Synonym
- (2-Isopropylphenyl)amine Synonym
- 2-Isopropylbenzenamine Synonym
- [2-(1-Methylethyl)phenyl]amine Synonym
- 2-Propan-2-ylaniline Synonym
- 2-(Propan-2-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999995 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.976 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOLZVXSPGIIBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-279 °C | CAS Common Chemistry |
| Name | 2-Isopropylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3922 | RDKit |
| Molar Refractivity | 44.943400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 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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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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MW = 135.21 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
