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Molecule
2,6-Difluorobenzamide
CAS: 18063-03-1 · C7H5F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18063-03-1
- Molecular Formula
- C7H5F2NO
- Molecular Mass
- 157.12 g/mol
Identifiers
CAS Registry Number
18063-03-1
SMILES
N=C(O)c1c(F)cccc1F
InChI Key
AVRQBXVUUXHRMY-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
Names and Synonyms
- 2,6-Difluorobenzamide Synonym
- Benzamide, 2,6-difluoro- Synonym
- 2,6-Difluorobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.12 g/mol | CAS Common Chemistry |
| 157.11899999999997 g/mol | RDKit | |
| 157.119 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(F)=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AVRQBXVUUXHRMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-148 °C | CAS Common Chemistry |
| Name | 2,6-Difluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.84817 | RDKit |
| 1.8482 | RDKit | |
| Molar Refractivity | 35.815500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.03392022 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 157.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F2NO.
