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Molecule
1-Bromo-2-Methyl-5-(1-Methylethoxy)-4-Nitrobenzene
CAS: 1202858-68-1 · C10H12BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1202858-68-1
- Molecular Formula
- C10H12BrNO3
- Molecular Mass
- 274.11 g/mol
Identifiers
CAS Registry Number
1202858-68-1
SMILES
Cc1cc([N+](=O)[O-])c(OC(C)C)cc1Br
InChI Key
LEOYPMMITUZVSD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12BrNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
Names and Synonyms
- 1-Bromo-2-Methyl-5-(1-Methylethoxy)-4-Nitrobenzene Systematic Name
- Benzene, 1-bromo-2-methyl-5-(1-methylethoxy)-4-nitro- Synonym
- 1-Bromo-2-methyl-5-(1-methylethoxy)-4-nitrobenzene Synonym
- 1-Bromo-5-isopropoxy-2-methyl-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.11 g/mol | CAS Common Chemistry |
| 274.11400000000003 g/mol | RDKit | |
| 274.114 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=C(Br)C=C1OC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEOYPMMITUZVSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-methyl-5-(1-methylethoxy)-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 3.4529200000000024 | RDKit |
| 3.4529 | RDKit | |
| Molar Refractivity | 61.29740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 273.000055344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 274.11 g/mol. Edit any field — others recompute live.
