| CAS Number | 1400644-94-1 |
| Catalog Number | AG009WW2(AGN-PC-0WA29A) |
| Chemical Name | (5-Bromo-4-chloro-2-nitrophenyl)acetic acid |
| IUPAC Name | 2-(5-bromo-4-chloro-2-nitrophenyl)acetic acid |
| InChI | InChI=1S/C8H5BrClNO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13) |
| InChI Key | CMPSGELYHKSLIB-UHFFFAOYSA-N |
| MDL Number | MFCD22421480 |
| Molecular Formula | C8H5BrClNO4 |
| Molecular Weight | 294.4866 |
| SMILES | OC(=O)Cc1cc(Br)c(cc1[N+](=O)[O-])Cl |
| Synonyms | (5-Bromo-4-chloro-2-nitrophenyl)acetic acid,
1400644-94-1,
ZINC95494779,
AKOS026673249,
V3016,
C8H5BrClNO4,
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| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 292.909g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 294.485g/mol |
| Monoisotopic Mass | 292.909g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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