Basic information
- CAS
33630-47-6- Standard SMILES
N#CC(O)c1ccc2c(c1)OCO2- InChIKey
JWZKLCWLXKKOLL-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259309
Names & identifiers
- Preferred name
- 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile
- IUPAC
- 2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile
Names & synonyms
NSC40606633630-47-6SCHEMBL2047538DTXSID50324228NSC-406066(2H-1,3-Benzodioxol-5-yl)(hydroxy)acetonitrile
Database identifiers
- CAS
33630-47-6- PubChem CID
- 347403
- DTXSID
DTXSID50324228
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 62.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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