| CAS Number | 1086386-16-4 |
| Catalog Number | AG00909Y(AGN-PC-07XVLQ) |
| Chemical Name | 3-(4-Bromo-2-nitrophenyl)propanoic acid |
| IUPAC Name | 3-(4-bromo-2-nitrophenyl)propanoic acid |
| InChI | InChI=1S/C9H8BrNO4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1,3,5H,2,4H2,(H,12,13) |
| InChI Key | ZYCLOPCPLDELLP-UHFFFAOYSA-N |
| MDL Number | MFCD11655615 |
| Molecular Formula | C9H8BrNO4 |
| Molecular Weight | 274.0681 |
| SMILES | O=C(O)CCC1=CC=C(Br)C=C1[N+]([O-])=O |
| Synonyms | 1086386-16-4,
3-(4-bromo-2-nitrophenyl)propanoic acid,
MFCD11655615,
3-(4-Bromo-2-nitrophenyl)propionic acid,
Benzenepropanoic acid, 4-bromo-2-nitro-,
CTK0G9239,
DTXSID30675442,
ZINC36294384,
AKOS015958490,
MCULE-7593962172,
VU0549423-1,
F9995-1051,
3-(4-BroMo-2-nitrophenyl)propionic acid, 96%,
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| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.07g/mol |
| Monoisotopic Mass | 272.964g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number