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Molecule
4-[(2-Chloro-6-Fluorophenyl)Methoxy]-3-Methoxybenzaldehyde
CAS: 306934-75-8 · C15H12ClFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 306934-75-8
- Molecular Formula
- C15H12ClFO3
- Molecular Mass
- 294.71 g/mol
Identifiers
CAS Registry Number
306934-75-8
SMILES
COc1cc(C=O)ccc1OCc1c(F)cccc1Cl
InChI Key
GYBXSWQBJQILED-UHFFFAOYSA-N
InChI
InChI=1S/C15H12ClFO3/c1-19-15-7-10(8-18)5-6-14(15)20-9-11-12(16)3-2-4-13(11)17/h2-8H,9H2,1H3
Names and Synonyms
- 4-[(2-Chloro-6-Fluorophenyl)Methoxy]-3-Methoxybenzaldehyde Synonym
- Benzaldehyde, 4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxy- Synonym
- 4-[(2-Chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.71 g/mol | CAS Common Chemistry |
| 294.70899999999995 g/mol | RDKit | |
| 294.709 g/mol | RDKit | |
| 294.706 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(OCC=2C(F)=CC=CC2Cl)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12ClFO3/c1-19-15-7-10(8-18)5-6-14(15)20-9-11-12(16)3-2-4-13(11)17/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYBXSWQBJQILED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(2-Chloro-6-fluorophenyl)methoxy]-3-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.8792000000000026 | RDKit |
| 3.8792 | RDKit | |
| Molar Refractivity | 74.12350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 294.04590014400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 294.71 g/mol. Edit any field — others recompute live.
