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Molecule
N-Tert-Butyl-Α-Phenylnitrone
CAS: 3376-24-7 · C11H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3376-24-7
- Molecular Formula
- C11H15NO
- Molecular Mass
- 177.25 g/mol
Identifiers
CAS Registry Number
3376-24-7
SMILES
CC(C)(C)[N+]([O-])=Cc1ccccc1
InChI Key
IYSYLWYGCWTJSG-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3
Names and Synonyms
- N-Tert-Butyl-Α-Phenylnitrone Synonym
- 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide Synonym
- Nitrone, N-tert-butyl-α-phenyl- Synonym
- 2-Phenyl-N-tert-butylnitrone Synonym
- α-Phenyl-N-tert-butylnitrone Synonym
- N-tert-Butyl-α-phenylnitrone Synonym
- C-Phenyl-N-tert-butylnitrone Synonym
- Benzylidene-tert-butylamine N-oxide Synonym
- N-Benzylidene-tert-butylamine oxide Synonym
- PBN Synonym
- N-tert-Butyl-2-phenylnitrone Synonym
- N-Benzylidene-tert-butylamine N-oxide Synonym
- N-tert-Butyl-C-phenylnitrone Synonym
- tert-Butyl(benzylidene)amine N-oxide Synonym
- PBN (amine oxide) Synonym
- Benzylidene-tert-butylamine oxide Synonym
- C-Phenyl-N-tert-butylnitrone Synonym
- 2-Methyl-N-(phenylmethylene)-2-propanamine N-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.25 g/mol | CAS Common Chemistry |
| 177.247 g/mol | RDKit | |
| Canonical SMILES | O=N(=CC=1C=CC=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYSYLWYGCWTJSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | N-tert-Butyl-α-phenylnitrone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.07 Ų | RDKit |
| LogP | 2.414300000000001 | RDKit |
| 2.4143 | RDKit | |
| 2.27 | chempirical lib | |
| Molar Refractivity | 54.98840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 177.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 177.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO.
