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Bromacil
CAS: 314-40-9 | C9H13BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
314-40-9
Molecular Formula:
C9H13BrN2O2
Molecular Mass:
261.12 g/mol
Names and Synonyms:
Bromacil
Herbicide 976
Hyvar X
5-Bromo-6-methyl-3-sec-butyluracil
Hyvar X bromacil
5-Bromo-6-methyl-3-(1-methylpropyl)uracil
Hyvarex
(±)-Bromacil
DuPont 976
Uragan
2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-3-(1-methylpropyl)-
Uracil, 5-bromo-3-sec-butyl-6-methyl-
5-Bromo-6-methyl-3-(1-methylpropyl)-2,4(1H,3H)-pyrimidinedione
Bromacil
5-Bromo-3-sec-butyl-6-methyluracil
5-Bromo-6-methyl-3-(1-methyl-n-propyl)uracil
3-sec-Butyl-5-bromo-6-methyluracil
Identifiers:
SMILES:
CCC(C)n1c(O)nc(C)c(Br)c1=O
InChI:
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
Key Properties
Melting Point
157.5-160 °C
CAS Common Chemistry
Density
1.55 g/cm³
CAS Common Chemistry
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 | 261.12 g/mol | CAS Common Chemistry |
| 261.11899999999997 g/mol | RDKit | |
| 260.016039756 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.55 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromacil | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=C(Br)C(=O)N1C(C)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CTSLUCNDVMMDHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.5-160 °C | CAS Common Chemistry |
| Name | Bromacil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 1.9908199999999998 | RDKit |
| Molar Refractivity | 57.60080000000002 | RDKit |
