Basic information
- CAS
1118-61-2- Standard SMILES
C/C(N)=C\C#N- InChIKey
DELJOESCKJGFML-DUXPYHPUSA-N- Molecular formula
- C4H6N2
- Average molar mass
- 82.1 g/mol
- Monoisotopic mass
- 82.05309819
Names & identifiers
- Preferred name
- 3-Aminocrotonitrile
- IUPAC
- (E)-3-aminobut-2-enenitrile
- English name
- (E)-3-Amino-2-butenenitrile
- Molecular formula
- C4H6N2
- Molecular weight
- 82.1
Names & synonyms
3-Aminocrotonitrile(E)-3-aminobut-2-enenitrile763-33-7(2E)-3-aminobut-2-enenitrilebeta-Aminocrotononitrile.beta.-AminocrotononitrileM4Z658J7FD2-Butenenitrile, 3-amino-, (E)-MFCD00008071NSC-1027593-aminocrotonitrilb-aminocrotononitrile
Show more names
(E)-3-Amino-2-butenenitrile2-Butenenitrile, 3-amino-, (2E)-3-Aminocrotononitrile, mix cis and trans
EINECS 214-266-2beta-AminocrotonitrileNSC 102759.beta.-Aminocrotonitrile3-Amino-2-butenonitrileCrotononitrile, 3-amino-UNII-M4Z658J7FD3-Aminocrotononitrile, 96%
Database identifiers
- CAS
1118-61-2、763-33-7- PubChem CID
- 5324720
- DTXSID
DTXSID001309025- UNII
- M4Z658J7FD
- Nikkaji
- J79.935A
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Boiling point
- 276.3 · 276.3±13.0 °C(Predicted)
- Density
- 0.965 · 0.965±0.06 g/cm3(Predicted)
- pka
- 3.88 · 3.88±0.70(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
Related reactions
49 records
Compound notes
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