| CAS Number | 1523065-07-7 |
| Catalog Number | AG00HXYG |
| Chemical Name | 3-Bromo-4-chloro-5-nitrobenzoic acid |
| IUPAC Name | 3-bromo-4-chloro-5-nitrobenzoic acid |
| InChI | InChI=1S/C7H3BrClNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12) |
| InChI Key | CBRQOWWWIHVGHD-UHFFFAOYSA-N |
| MDL Number | MFCD24107187 |
| Molecular Formula | C7H3BrClNO4 |
| Molecular Weight | 280.4600 |
| SMILES | OC(C1=CC([N+]([O-])=O)=C(Cl)C(Br)=C1)=O |
| Synonyms | 3-Bromo-4-chloro-5-nitrobenzoic acid,
1523065-07-7,
AKOS020008790,
ZINC160788715,
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| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.893g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.458g/mol |
| Monoisotopic Mass | 278.893g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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