| CAS Number | 40288-64-0 |
| Catalog Number | AG00CPOR(AGN-PC-0RMQ35) |
| Chemical Name | 1-(Benzo[D][1,3]dioxol-6-YL)-2-nitroethanol |
| IUPAC Name | 1-(1,3-benzodioxol-5-yl)-2-nitroethanol |
| InChI | InChI=1S/C9H9NO5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,11H,4-5H2 |
| InChI Key | QDNBPTZNZMPBBO-UHFFFAOYSA-N |
| MDL Number | MFCD00247460 |
| Molecular Formula | C9H9NO5 |
| Molecular Weight | 211.1715 |
| SMILES | [O-][N+](=O)CC(c1ccc2c(c1)OCO2)O |
| Synonyms | 40288-64-0,
1-(BENZO[D][1,3]DIOXOL-6-YL)-2-NITROETHANOL,
1-(Benzo[d][1,3]dioxol-5-yl)-2-nitroethanol,
SCHEMBL5522615,
CTK8I6021,
DTXSID80521869,
AB3053,
MFCD00247460,
alpha-(Nitromethyl)-1,3-benzodioxole-5-methanol,
1-(2H-1,3-Benzodioxol-5-yl)-2-nitroethan-1-ol,
1- -2-NITROETHANOL,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.173g/mol |
| Monoisotopic Mass | 211.048g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 84.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number