| CAS Number | 53515-21-2 |
| Catalog Number | AG00DJD2(AGN-PC-0SFD42) |
| Chemical Name | 3-Bromo-4-oxo-4-(thiophen-2-yl)butanoic acid |
| IUPAC Name | 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid |
| InChI | InChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11) |
| InChI Key | OAJPFDGCBARLHL-UHFFFAOYSA-N |
| MDL Number | MFCD00186347 |
| Molecular Formula | C8H7BrO3S |
| Molecular Weight | 263.1084 |
| SMILES | OC(CC(C(C1SC=CC=1)=O)Br)=O |
| Synonyms | 3-bromo-4-oxo-4-thien-2-ylbutanoic acid,
53515-21-2,
3-Bromo-4-oxo-4-thiophen-2-yl-butyric acid,
3-bromo-4-oxo-4-(thiophen-2-yl)butanoic acid,
AC1MCHSW,
AC1Q74RW,
SCHEMBL7823510,
AKOS001021537,
AKOS016044750,
MCULE-8075496553,
3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid,
EN300-08268,
L-2382,
SR-01000078882,
SR-01000078882-1,
F0266-3949,
CID2769972,
3-bromo-4-oxo-4-thiophen-2-yl-butanoic Acid,
|
| Complexity | 219 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.105g/mol |
| Monoisotopic Mass | 261.93g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 82.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number