| CAS Number | 84434-78-6 |
| Catalog Number | AG008I7G(AGN-PC-0032DV) |
| Chemical Name | 2-(1,3-Benzodioxol-4-yl)acetonitrile |
| IUPAC Name | 2-(1,3-benzodioxol-4-yl)acetonitrile |
| InChI | InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3H,4,6H2 |
| InChI Key | RHDZEZZQGNVCJS-UHFFFAOYSA-N |
| MDL Number | MFCD22199974 |
| Molecular Formula | C9H7NO2 |
| Molecular Weight | 161.1574 |
| SMILES | N#CCC1=C2C(OCO2)=CC=C1 |
| Synonyms | 84434-78-6,
1,3-Benzodioxole-4-acetonitrile,
2-(Benzo[d][1,3]dioxol-4-yl)acetonitrile,
SCHEMBL9231118,
CTK3D0452,
DTXSID20565823,
RHDZEZZQGNVCJS-UHFFFAOYSA-N,
2,3-methylenedioxyphenylacetonitrile,
ZINC34411472,
AKOS024197021,
(2H-1,3-Benzodioxol-4-yl)acetonitrile,
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| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 161.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 161.16g/mol |
| Monoisotopic Mass | 161.048g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number