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Molecule
Benoxacor
CAS: 98730-04-2 · C11H11Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98730-04-2
- Molecular Formula
- C11H11Cl2NO2
- Molecular Mass
- 260.12 g/mol
Identifiers
CAS Registry Number
98730-04-2
SMILES
CC1COc2ccccc2N1C(=O)C(Cl)Cl
InChI Key
PFJJMJDEVDLPNE-UHFFFAOYSA-N
InChI
InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
Names and Synonyms
- Benoxacor Common Name
- Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)- Synonym
- 2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl- Synonym
- 2,2-Dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)ethanone Synonym
- Benoxacor Synonym
- CGA 154281 Synonym
- 4-Dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine Synonym
- 2,2-Dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.12 g/mol | CAS Common Chemistry |
| 260.114 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1C=2C=CC=CC2OCC1C)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFJJMJDEVDLPNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.6 °C | CAS Common Chemistry |
| Name | Benoxacor | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.6042000000000005 | RDKit |
| 2.6042 | RDKit | |
| Molar Refractivity | 64.37900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 259.016683952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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.
External Resources
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MW = 260.12 g/mol. Edit any field — others recompute live.
