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Molecule
2-Butyl-5-Nitrobenzofuran
CAS: 133238-87-6 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133238-87-6
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
133238-87-6
SMILES
CCCCc1cc2cc([N+](=O)[O-])ccc2o1
InChI Key
XGAJABPTUOLUAE-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3
Names and Synonyms
- 2-Butyl-5-Nitrobenzofuran Synonym
- Benzofuran, 2-butyl-5-nitro- Synonym
- 2-Butyl-5-nitrobenzofuran Synonym
- 2-n-Butyl-5-nitrobenzofuran Synonym
- 2-Butyl-5-nitro-1-benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2OC(=CC2C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGAJABPTUOLUAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-5-nitrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.28 Ų | RDKit |
| LogP | 3.683600000000003 | RDKit |
| 3.6836 | RDKit | |
| Molar Refractivity | 61.48040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 219.24 g/mol. Edit any field — others recompute live.
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