2,2-Dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
Basic information
- CAS
114414-26-5- Standard SMILES
CC1(C)Oc2cc(C#N)c(C#N)cc2O1- InChIKey
QJCKEWNNKHZPMT-UHFFFAOYSA-N- Molecular formula
- C11H8N2O2
- Average molar mass
- 200.19 g/mol
- Monoisotopic mass
- 200.0585775
Names & identifiers
- Preferred name
- 2,2-Dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
- IUPAC
- 2,2-dimethyl-1,3-benzodioxole-5,6-dicarbonitrile
- English name
- 4,5-isopropylidenedioxyphthalonitrile
- Molecular formula
- C11H8N2O2
- Molecular weight
- 200.19
Names & synonyms
114414-26-52,2-Dimethyl-1,3-benzodioxole-5,6-dicarbonitrileDTXSID10345338RefChem:243365DTXCID102964121,3-Benzodioxole-5,6-dicarbonitrile, 2,2-dimethyl-2,2-dimethyl-benzo[1,3]dioxole-5,6-dicarbonitrile2,2-Dimethylbenzo[d][1,3]dioxole-5,6-dicarbonitrileSCHEMBL72637584,5-isopropylidenedioxyphthalonitrile2,2-Dimethyl-1,3-benzodioxole-5,6-dicarbonitrile #2,2-Dimethyl-2H-1,3-benzodioxole-5,6-dicarbonitrile
Database identifiers
- CAS
114414-26-5- PubChem CID
- 603836
- DTXSID
DTXSID10345338
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 167 · 167-168 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
- Boiling point
- 346.5 · 346.5±42.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
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Compound notes
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