Basic information
- Standard SMILES
CC(=N)CC#N- InChIKey
CSIFGMFVGDBOQC-UHFFFAOYSA-N- Molecular formula
- C4H6N2
- Average molar mass
- 82.1 g/mol
- Monoisotopic mass
- 82.0530982
Names & identifiers
- Preferred name
- Butanenitrile, 3-imino-
- IUPAC
- 3-iminobutanenitrile
- English name
- 3-iminobutyronitrile
- Molecular formula
- C4H6N2
- Molecular weight
- 82.1
Names & synonyms
Butanenitrile, 3-imino-Diacetonitrile1118-60-1EINECS 214-265-7DTXSID8061507RefChem:571282DTXCID10332423-Iminobutyronitrile3-iminobutanenitrile3-Imino-butyronitrileSCHEMBL3584559NS00045655
Show more names
F869143
Database identifiers
- CAS
1118-60-1- PubChem CID
- 70698
- DTXSID
DTXSID8061507- EC Number
- 214-265-7
- Nikkaji
- J80.155K
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 95
Physicochemical properties
- Melting point
- 50 · 50-70 °C
- Boiling point
- 100 · 100-120 °C(Press: 3 Torr)
- Density
- 0.92 · 0.92±0.1 g/cm3(Predicted)
- pka
- 7.83 · 7.83±0.70(Predicted)
- EPA Substance Registry System
- 3 · Butanenitrile, 3-imino- (1118-60-1)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanenitrile, 3-imino-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers3 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
3 records
Linked notes
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