1-(2-Cyanoethyl)aziridine
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Basic information
- CAS
1072-66-8- Standard SMILES
N#CCCN1CC1- InChIKey
OUZLDCCUOMNCON-UHFFFAOYSA-N- Molecular formula
- C5H8N2
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.06874826
Names & identifiers
- Preferred name
- 1-(2-Cyanoethyl)aziridine
- IUPAC
- 3-(aziridin-1-yl)propanenitrile
- English name
- n(2-cyanoethyl)ethyleneimine
- Molecular formula
- C5H8N2
- Molecular weight
- 96.13
Names & synonyms
1-(2-Cyanoethyl)aziridine1-Aziridinepropanenitrile1072-66-81-AziridinepropionitrileN-(2-Cyanoethyl)aziridine1-(2-Cyanoethyl)ethylenimineN-(beta-Cyanoethyl)ethylenimine94O7E315QLNSC-7081RefChem:1053956600-812-03-(aziridin-1-yl)propanenitrile
Show more names
1-Aziridinepropiononitrile3-ethyleniminopropionitrile
1-AZIRIDINE PROPIONITRILEN(2-CYANOETHYL)ETHYLENEIMINEN-(2-Cyanoethyl)ethylenimine.beta.-EthyleniminopropionitrileN-(.beta.-Cyanoethyl)ethyleniminebeta-EthyleniminopropionitrileNSC 7081BRN 0105260
Database identifiers
- CAS
1072-66-8- PubChem CID
- 14077
- DTXSID
DTXSID20147946- UNII
- 94O7E315QL
- EC Number
- 600-812-0
- Nikkaji
- J25.966G
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 26.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 95.9
Physicochemical properties
- Boiling point
- 169.67 °C · 169.67°C (rough estimate)
- Density
- 0.9678 · 0.9678 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- pka
- 6.22 · 6.22±0.20(Predicted)
- FDA UNII
- 94 O7E315QL · 94O7E315QL
- Toxicity
- 100 mg/kg · LDLo orl-rat: 100 mg/kg NCNSA6 5,22,53
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo orl-rat: 100 mg/kg NCNSA6 5,22,53
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Compound notes
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