| CAS Number | 71001-78-0 |
| Catalog Number | AG01EL08 |
| Chemical Name | 4-chloro-3-methoxy-5-nitrobenzoic acid |
| IUPAC Name | 4-chloro-3-methoxy-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO5/c1-15-6-3-4(8(11)12)2-5(7(6)9)10(13)14/h2-3H,1H3,(H,11,12) |
| InChI Key | BCHVQOFFAGCCCR-UHFFFAOYSA-N |
| MDL Number | MFCD31559554 |
| Molecular Formula | C8H6ClNO5 |
| Molecular Weight | 231.5899 |
| SMILES | COC1=C(Cl)C([N+]([O-])=O)=CC(C(O)=O)=C1 |
| Synonyms | SCHEMBL4248118,
4-chloro-3-methoxy-5-nitrobenzoic acid,
71001-78-0,
3-nitro-4-chloro-5-methoxybenzoic acid,
|
| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.993g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.588g/mol |
| Monoisotopic Mass | 230.993g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
Lot Number