Hexahydro-1H-azepine-1-butanenitrile
Basic information
- CAS
3194-43-2- Standard SMILES
N#CCCCN1CCCCCC1- InChIKey
OQPSAQBHEQYYMJ-UHFFFAOYSA-N- Molecular formula
- C10H18N2
- Average molar mass
- 166.26 g/mol
- Monoisotopic mass
- 166.14699858
Names & identifiers
- Preferred name
- Hexahydro-1H-azepine-1-butanenitrile
- IUPAC
- 4-(azepan-1-yl)butanenitrile
- English name
- 4-Hexamethyleneiminobutyronitrile
- Molecular formula
- C10H18N2
- Molecular weight
- 166.26
Names & synonyms
3194-43-2Butyronitrile, 1-(hexahydro-1H-azepin-1-yl)-4-HEXAMETHYLENEIMINOBUTYRONITRILEEINECS 221-694-34-(Hexamethyleneimino)butyronitrileV9AX471ZUGNSC 165580BRN 1562221Hexahydro-1H-azepine-1-butanenitrileUNII-V9AX471ZUGNSC-165580DTXSID00185780
Show more names
4-(azepan-1-yl)butyronitrilehexahydro-1h-azepine-1-butyronitrilhexahydro-1H-azepine-1-butyronitrile4-Hexamethyleneiminobutyronitrile,96%4-HEXAMETHYLENEIMINOBUTYRONITRILE 96%1-(3-Cyanopropyl)hexahydro-1H-azepine1H-Azepine-1-butanenitrile, hexahydro-1-(hexahydro-1h-azepin-1-yl)-butyronitril
4-(n-Hexamethyleneimino)butyronitrileRefChem:146035DTXCID40108271221-694-3OQPSAQBHEQYYMJ-UHFFFAOYSA-N4-(azepan-1-yl)butanenitrile1H-Azepine-1-butyronitrile, hexahydro-1-(Hexahydro-1H-azepin-1-yl)butyronitrile
Database identifiers
- CAS
3194-43-2- PubChem CID
- 76663
- DTXSID
DTXSID00185780- UNII
- V9AX471ZUG
- EC Number
- 221-694-3
- Nikkaji
- J342.522C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 129 · 129-130°C 15mm
- Density
- 0.927 · 0.927±0.06 g/cm3(Predicted)
- RTECS
- 270000 · EU0270000
- refractive index
- 1.4733 · 1.4733
- pka
- 9.2 · 9.20±0.20(Predicted)
- FDA UNII
- 9 AX471ZUG · V9AX471ZUG
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332
- Precautionary statements
- 261 · P261-P280-P301+P312a-P304+P340-P305+P351+P338-P501a
- Risk Statements
- 20 · 20/21/22-36/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- HazardClass
- 6.1 · 6.1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- ridadr
- 3276
- risk_code
- 20/21/22-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H332
- Precautionary statements
- P261-P280-P301+P312a-P304+P340-P305+P351+P338-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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