| CAS Number | 207910-90-5 |
| Catalog Number | AG00BL3L(AGN-PC-0QWM94) |
| Chemical Name | 3-(3-Bromophenyl)-2-oxopropanoic acid |
| IUPAC Name | 3-(3-bromophenyl)-2-oxopropanoic acid |
| InChI | InChI=1S/C9H7BrO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13) |
| InChI Key | BNSGMTRQCHIFQH-UHFFFAOYSA-N |
| MDL Number | MFCD09739170 |
| Molecular Formula | C9H7BrO3 |
| Molecular Weight | 243.0541 |
| SMILES | BrC=1C=C(C=CC1)CC(C(=O)O)=O |
| Synonyms | 3-(3-bromophenyl)-2-oxopropanoic acid,
207910-90-5,
AC1Q71MF,
3-(3-Bromophenyl)pyruvic acid,
SCHEMBL6669579,
CTK5I8452,
ARJ100013,
ZINC22221925,
AKOS000146091,
MCULE-6912901512,
Benzenepropanoic acid, 3-broMo-.alpha.-oxo-,
EN300-41881,
A1-02027,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.056g/mol |
| Monoisotopic Mass | 241.958g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number