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Molecule
NSC 27510
CAS: 1821-36-9 · C12H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1821-36-9
- Molecular Formula
- C12H17N
- Molecular Mass
- 175.28 g/mol
Identifiers
CAS Registry Number
1821-36-9
SMILES
c1ccc(NC2CCCCC2)cc1
InChI Key
TXTHKGMZDDTZFD-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
Names and Synonyms
- NSC 27510 Synonym
- N-Cyclohexylbenzenamine Synonym
- Benzenamine, N-cyclohexyl- Synonym
- Cyclohexylamine, N-phenyl- Synonym
- N-Cyclohexylbenzenamine Synonym
- Cyclohexanamine, N-phenyl- Synonym
- N-Phenylcyclohexylamine Synonym
- N-Cyclohexylaniline Synonym
- Cyclohexylphenylamine Synonym
- Phenylcyclohexylamine Synonym
- N-Cyclohexyl-N-phenylamine Synonym
- N-Cyclohexylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.28 g/mol | CAS Common Chemistry |
| 175.27499999999998 g/mol | RDKit | |
| 175.275 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.003 g/cm3 @ 12 °C | CAS Common Chemistry | |
| Boiling Point | 279 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NC2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXTHKGMZDDTZFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | N-Cyclohexylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.4312000000000022 | RDKit |
| 3.4312 | RDKit | |
| Molar Refractivity | 56.937700000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 175.136099544 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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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 = 175.28 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N.
