| CAS Number | 949873-89-6 |
| Catalog Number | AG019L0N |
| Chemical Name | 4-(2-chloroacetamido)-3-nitrobenzoic acid |
| IUPAC Name | 4-[(2-chloroacetyl)amino]-3-nitrobenzoic acid |
| InChI | InChI=1S/C9H7ClN2O5/c10-4-8(13)11-6-2-1-5(9(14)15)3-7(6)12(16)17/h1-3H,4H2,(H,11,13)(H,14,15) |
| InChI Key | LIJBLHADASRVHV-UHFFFAOYSA-N |
| MDL Number | MFCD09802138 |
| Molecular Formula | C9H7ClN2O5 |
| Molecular Weight | 258.6153 |
| SMILES | OC(C1=CC([N+]([O-])=O)=C(NC(CCl)=O)C=C1)=O |
| Synonyms | 4-(2-chloroacetamido)-3-nitrobenzoic acid,
4-[(chloroacetyl)amino]-3-nitrobenzoic acid,
949873-89-6,
AC1Q72SF,
CTK6H5528,
ZINC12769430,
AKOS030650546,
MCULE-5537184023,
NE14446,
EN300-29417,
|
| Complexity | 330 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.614g/mol |
| Monoisotopic Mass | 258.004g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number