| CAS Number | 379261-85-5 |
| Catalog Number | AG00CMC8(AGN-PC-0JTMFP) |
| Chemical Name | 3-Isopropoxy-4-nitrobenzoic acid |
| IUPAC Name | 4-nitro-3-propan-2-yloxybenzoic acid |
| InChI | InChI=1S/C10H11NO5/c1-6(2)16-9-5-7(10(12)13)3-4-8(9)11(14)15/h3-6H,1-2H3,(H,12,13) |
| InChI Key | USHZRNJOYADWDS-UHFFFAOYSA-N |
| MDL Number | MFCD14583078 |
| Molecular Formula | C10H11NO5 |
| Molecular Weight | 225.1980 |
| SMILES | CC(OC1=C([N+]([O-])=O)C=CC(C(O)=O)=C1)C |
| Synonyms | 3-Isopropoxy-4-nitrobenzoic acid,
379261-85-5,
USHZRNJOYADWDS-UHFFFAOYSA-N,
4-nitro-3-(propan-2-yloxy)benzoic acid,
AC1LCMJI,
SCHEMBL528040,
4-nitro-3-isopropoxybenzoic acid,
DTXSID20345243,
3-isopropoxy-4-nitro-benzoic acid,
MFCD14583078,
ZINC32222153,
4-nitro-3-propan-2-yloxybenzoic acid,
AKOS011394822,
AS-41778,
Benzoic acid, 3-(1-methylethoxy)-4-nitro-,
Z2327226234,
CID602928,
|
| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.2g/mol |
| Monoisotopic Mass | 225.064g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number