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Molecule
1-(4-Fluorophenyl)-1,3-Dihydro-5-Isobenzofurancarbonitrile
CAS: 64169-67-1 · C15H10FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64169-67-1
- Molecular Formula
- C15H10FNO
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
64169-67-1
SMILES
N#Cc1ccc2c(c1)COC2c1ccc(F)cc1
InChI Key
YXCRMKYHFFMNPT-UHFFFAOYSA-N
InChI
InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2
Names and Synonyms
- 1-(4-Fluorophenyl)-1,3-Dihydro-5-Isobenzofurancarbonitrile Systematic Name
- 5-Isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro- Synonym
- 1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Synonym
- 1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Synonym
- LU 17-046 Synonym
- 5-Cyano-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran Synonym
- 1-(4-Fluorophenyl)-5-cyanophthalan Synonym
- 1-(4-Fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.25 g/mol | CAS Common Chemistry |
| 239.249 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2C(=C1)COC2C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXCRMKYHFFMNPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 3.316980000000002 | RDKit |
| 3.317 | RDKit | |
| Molar Refractivity | 64.18900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 239.07464216 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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| 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 = 239.25 g/mol. Edit any field — others recompute live.
