Back to Search
1-Bromo-2-Methyl-5-(1-Methylethoxy)-4-Nitrobenzene
CAS: 1202858-68-1 | C10H12BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1202858-68-1
Molecular Formula:
C10H12BrNO3
Molecular Mass:
274.11 g/mol
Names and Synonyms:
1-Bromo-2-Methyl-5-(1-Methylethoxy)-4-Nitrobenzene
Benzene, 1-bromo-2-methyl-5-(1-methylethoxy)-4-nitro-
1-Bromo-2-methyl-5-(1-methylethoxy)-4-nitrobenzene
1-Bromo-5-isopropoxy-2-methyl-4-nitrobenzene
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])c(OC(C)C)cc1Br
InChI:
InChI=1S/C10H12BrNO3/c1-6(2)15-10-5-8(11)7(3)4-9(10)12(13)14/h4-6H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.11 g/mol | CAS Common Chemistry |
| 274.11400000000003 g/mol | RDKit | |
| 273.000055344 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 |
| LogP | 3.4529200000000024 | RDKit |
| Molar Refractivity | 61.29740000000003 | RDKit |
