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Molecule
5-(2-Fluorophenyl)-1H-Pyrrole-3-Carboxaldehyde
CAS: 881674-56-2 · C11H8FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 881674-56-2
- Molecular Formula
- C11H8FNO
- Molecular Mass
- 189.19 g/mol
Identifiers
CAS Registry Number
881674-56-2
SMILES
O=Cc1c[nH]c(-c2ccccc2F)c1
InChI Key
MQULPEUCGKEHEG-UHFFFAOYSA-N
InChI
InChI=1S/C11H8FNO/c12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11/h1-7,13H
Names and Synonyms
- 5-(2-Fluorophenyl)-1H-Pyrrole-3-Carboxaldehyde Systematic Name
- 1H-Pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)- Synonym
- 5-(2-Fluorophenyl)-1H-pyrrole-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.19 g/mol | CAS Common Chemistry |
| 189.18899999999996 g/mol | RDKit | |
| 189.189 g/mol | RDKit | |
| 190.197 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CNC(=C1)C=2C=CC=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C11H8FNO/c12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11/h1-7,13H | CAS Common Chemistry |
| InChI Key | InChIKey=MQULPEUCGKEHEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Fluorophenyl)-1H-pyrrole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.633300000000001 | RDKit |
| 2.6333 | RDKit | |
| Molar Refractivity | 51.57420000000001 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.058992096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 189.19 g/mol. Edit any field — others recompute live.
