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Molecule
Propylaniline
CAS: 622-80-0 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-80-0
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
622-80-0
SMILES
CCCNc1ccccc1
InChI Key
CDZOGLJOFWFVOZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
Names and Synonyms
- Propylaniline Synonym
- Benzenamine, N-propyl- Synonym
- Aniline, N-propyl- Synonym
- N-Propylbenzenamine Synonym
- N-Propylaniline Synonym
- N-(n-Propyl)aniline Synonym
- Propylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9404 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CDZOGLJOFWFVOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Propylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.5085000000000006 | RDKit |
| 2.5085 | RDKit | |
| Molar Refractivity | 45.22270000000003 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
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
