| CAS Number | 103440-03-5 |
| Catalog Number | AG01B22K(AGN-PC-0030Z6) |
| Chemical Name | 4-(Chloromethyl)-3-Nitrobenzoic Acid |
| IUPAC Name | 4-(chloromethyl)-3-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12) |
| InChI Key | OOCUPQDMNUETMI-UHFFFAOYSA-N |
| MDL Number | MFCD26801843 |
| Molecular Formula | C8H6ClNO4 |
| Molecular Weight | 215.5905 |
| SMILES | OC(C1=CC([N+]([O-])=O)=C(CCl)C=C1)=O |
| Synonyms | 4-(chloromethyl)-3-nitrobenzoic acid,
103440-03-5,
SCHEMBL2292095,
OOCUPQDMNUETMI-UHFFFAOYSA-N,
ZINC118565413,
|
| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.589g/mol |
| Monoisotopic Mass | 214.999g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number