| CAS Number | 4833-99-2 |
| Catalog Number | AG019D76(AGN-PC-003145) |
| Chemical Name | Methyl 4-bromo-2,2-dimethyl-butanoate |
| IUPAC Name | methyl 4-bromo-2,2-dimethylbutanoate |
| InChI | InChI=1S/C7H13BrO2/c1-7(2,4-5-8)6(9)10-3/h4-5H2,1-3H3 |
| InChI Key | LSEMRAPWMAYTFA-UHFFFAOYSA-N |
| MDL Number | MFCD20483989 |
| Molecular Formula | C7H13BrO2 |
| Molecular Weight | 209.0809 |
| SMILES | BrCCC(C(=O)OC)(C)C |
| Synonyms | Methyl 4-bromo-2,2-dimethylbutanoate,
4833-99-2,
Methyl 4-bromo-2,2-dimethyl-butanoate,
SCHEMBL1661232,
LSEMRAPWMAYTFA-UHFFFAOYSA-N,
methyl 4-bromo-2,2dimethylbutyrate,
methyl 4-bromo-2,2-dimethylbutyrate,
ZINC34410614,
AKOS017343508,
SC-69971,
4-Bromo-2,2-dimethyl-butyric acid methyl ester,
Butanoic acid, 4-bromo-2,2-dimethyl-, methyl ester,
|
| Complexity | 121 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.083g/mol |
| Monoisotopic Mass | 208.01g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number