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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 Weight:
175.231 g/mol
Names and Synonyms:
4-(1-Pyrrolidinyl)Benzaldehyde
4-(1-Pyrrolidino)benzaldehyde
1-(4-Formylphenyl)pyrrolidine
p-Pyrrolidinobenzaldehyde
4-Pyrrolidinobenzaldehyde
4-(1-Pyrrolidinyl)benzaldehyde
Benzaldehyde, p-1-pyrrolidinyl-
Benzaldehyde, 4-(1-pyrrolidinyl)-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 175.231 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| Physical Properties | LogP | 2.0993 | RDKit |
| molecular_mass | 175.23 g/mol | Legacy Database | |
| cas-canonical-smile | O=CC1=CC=C(C=C1)N2CCCC2 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=DATXHLPRESKQJK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 84.5-85.5 °C @ Solvent: Ligroine | Legacy Database | |
| cas-name | 4-(1-Pyrrolidinyl)benzaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 53.27650000000003 | RDKit |
