| CAS Number | 101861-53-4 |
| Catalog Number | AG0005SO(AGN-PC-000SHM) |
| Chemical Name | 4-Bromo-2-acetamidobenzoic acid |
| IUPAC Name | 2-acetamido-4-bromobenzoic acid |
| InChI | InChI=1S/C9H8BrNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) |
| InChI Key | HODOWTASDNNNCT-UHFFFAOYSA-N |
| MDL Number | MFCD12805958 |
| Molecular Formula | C9H8BrNO3 |
| Molecular Weight | 258.0687 |
| SMILES | CC(NC1=C(C(O)=O)C=CC(Br)=C1)=O |
| Synonyms | 4-bromo-2-acetamidobenzoic acid,
101861-53-4,
2-Acetamido-4-bromobenzoic acid,
Benzoic acid, 2-(acetylamino)-4-bromo-,
2-acetylamino-4-bromobenzoic acid,
ACMC-20m4vd,
4-bromoacetaminobenzoic acid,
AC1Q1KJ3,
SCHEMBL3915465,
CTK0G7943,
DTXSID10557772,
HODOWTASDNNNCT-UHFFFAOYSA-N,
ZINC34254446,
AKOS010138807,
NE57089,
NCGC00171019-01,
EN300-59434,
J3.519.605F,
PK04_096193,
Z2216720825,
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| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.071g/mol |
| Monoisotopic Mass | 256.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number