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4-(1-Pyrrolidinyl)Benzaldehyde
CAS: 51980-54-2 | C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51980-54-2
Molecular Formula:
C11H13NO
Molecular Mass:
175.23 g/mol
Names and Synonyms:
4-(1-Pyrrolidinyl)Benzaldehyde
Benzaldehyde, 4-(1-pyrrolidinyl)-
Benzaldehyde, p-1-pyrrolidinyl-
4-(1-Pyrrolidinyl)benzaldehyde
4-Pyrrolidinobenzaldehyde
p-Pyrrolidinobenzaldehyde
1-(4-Formylphenyl)pyrrolidine
4-(1-Pyrrolidino)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(N2CCCC2)cc1
InChI:
InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2
Key Properties
Melting Point
84.5-85.5 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.23 g/mol | CAS Common Chemistry |
| 175.231 g/mol | RDKit | |
| 175.099714036 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DATXHLPRESKQJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.5-85.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-(1-Pyrrolidinyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.0993 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 53.27650000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib |
Related Molecules
Other compounds with formula C11H13NO
