| CAS Number | 66410-87-5 |
| Catalog Number | AG01A9X3(AGN-PC-0NJ25G) |
| Chemical Name | 7-Nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| IUPAC Name | 7-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| InChI | InChI=1S/C9H7NO6/c11-9(12)6-3-5(10(13)14)4-7-8(6)16-2-1-15-7/h3-4H,1-2H2,(H,11,12) |
| InChI Key | AVKRNLXCZBBZMD-UHFFFAOYSA-N |
| MDL Number | MFCD12106351 |
| Molecular Formula | C9H7NO6 |
| Molecular Weight | 225.1550 |
| SMILES | OC(C1=C2C(OCCO2)=CC([N+]([O-])=O)=C1)=O |
| Synonyms | 7-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid,
66410-87-5,
AC1Q72QX,
SCHEMBL4179993,
AVKRNLXCZBBZMD-UHFFFAOYSA-N,
ZINC36878488,
AKOS009848067,
MCULE-4993753972,
NE56278,
7-nitro-1,4-benzodioxane-5-carboxylic acid,
EN300-66425,
7-Nitro-2,3-dihydro-1,4-benzodioxin-5-carboxylic acid,
Z1259192120,
|
| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.156g/mol |
| Monoisotopic Mass | 225.027g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number