1-Piperidinepropanenitrile
Basic information
- CAS
3088-41-3- Standard SMILES
N#CCCN1CCCCC1- InChIKey
YZICFVIUVMCCOC-UHFFFAOYSA-N- Molecular formula
- C8H14N2
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.11569846
Names & identifiers
- Preferred name
- 1-Piperidinepropanenitrile
- IUPAC
- 3-piperidin-1-ylpropanenitrile
- English name
- 1-Piperidinepropionitrile
- Molecular formula
- C8H14N2
- Molecular weight
- 138.21
Names & synonyms
3088-41-31-Piperidinepropanenitrile1-PIPERIDINEPROPIONITRILE3-Piperidinopropionitrilebeta-Piperidinopropionitrile3-(1-Piperidine)propionitrileBRN 0107858EINECS 221-417-6AI3-33248DTXSID50628435-20-03-00047 (Beilstein Handbook Reference)RefChem:435842
Show more names
AKOS B016056PIPERIDINOPROPIONITRILEN-PIPERIDINEPROPIONITRILE1-PiperidinopropionitrileN-(2-CYANOETHYL)PIPERIDINE3-Piperidinopropanenitrile
DTXCID8038277221-417-63-(piperidin-1-yl)propanenitrile3-piperidin-1-ylpropanenitrile1-(2-Cyanoethyl)piperidineMFCD000065113-(piperidin-1-yl)propionitrile3-piperidylpropanenitrile
Database identifiers
- CAS
3088-41-3- PubChem CID
- 18338
- DTXSID
DTXSID5062843- ChEMBL
CHEMBL1193996- UNII
- 6B5B8RPT7L
- EC Number
- 221-417-6
- Nikkaji
- J50.680J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- -6.8 °C · -6.8°C
- Boiling point
- 110 · 110-111 °C16 mm Hg(lit.)
- Density
- 0.933 g/mL · 0.933 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.47(lit.)
- Flash point
- 217 °F · 217 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 8.06 · 8.06±0.10(Predicted)
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.933 · 0.933
- BRN
- 107858 · 107858
- InChI
- 1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2
- InChIKey
- YZICFVIUVMCCOC-UHFFFAOYSA-N
- SMILES
- N#CCCN1CCCCC1
- CAS DataBase Reference
- 3088 · 3088-41-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 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
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TN3714000
- ridadr
- UN3276
- hs_code
- 2933399990
- Toxicity
- mouse,LD50,intravenous,10mg/kg (10mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07829,
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Piperidinepropanenitrile: INACTIVE
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
0 records
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Compound notes
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