| CAS Number | 52813-48-6 |
| Catalog Number | AG00I9FX(AGN-PC-0NESWS) |
| Chemical Name | Propanoic acid, 3-bromo-2,2-bis(bromomethyl)- |
| IUPAC Name | 3-bromo-2,2-bis(bromomethyl)propanoic acid |
| InChI | InChI=1S/C5H7Br3O2/c6-1-5(2-7,3-8)4(9)10/h1-3H2,(H,9,10) |
| InChI Key | LYOZEDIUDPIRPU-UHFFFAOYSA-N |
| MDL Number | MFCD00128769 |
| Molecular Formula | C5H7Br3O2 |
| Molecular Weight | 338.8199 |
| SMILES | BrCC(C(=O)O)(CBr)CBr |
| Synonyms | 52813-48-6,
3-bromo-2,2-bis(bromomethyl)propanoic Acid,
2,2-Bis(bromomethyl)-3-bromopropanoic acid,
Propanoic acid, 3-bromo-2,2-bis(bromomethyl)-,
SCHEMBL11227634,
CTK1G1985,
DTXSID20452800,
MFCD00128769,
ZINC103541884,
FCH2423834,
OR41167,
AS-40254,
CID11035160,
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| Complexity | 114 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 337.798g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.821g/mol |
| Monoisotopic Mass | 335.8g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number