1-Piperidinebutyronitrile

HCID 78403CAS 4672-18-8

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCCCN1CCCCC1
InChIKey: CVROVTGNNDIZNS-UHFFFAOYSA-N
Molecular formula: C9H16N2
Average molar mass: 152.24 g/mol
Monoisotopic mass: 152.13134851

Names & identifiers

Preferred name: 1-Piperidinebutyronitrile
IUPAC: 4-piperidin-1-ylbutanenitrile
English name: 4-piperidinobutyronitrile
Molecular formula: C9H16N2
Molecular weight: 152.24

Names & synonyms

1-Piperidinebutanenitrile1-Piperidinebutyronitrile4672-18-8EINECS 225-119-7NSC 72650BRN 0110495AI3-33247DTXSID701969295-20-03-00050 (Beilstein Handbook Reference)RefChem:77026DTXCID60119420CVROVTGNNDIZNS-UHFFFAOYSA-N

Show more names

4-(piperidin-1-yl)butanenitrile4-Piperidinobutyronitrile4-piperidin-1-ylbutanenitrile4-(1-Piperidine)butyronitrile1-piperidinebutanenitrile hydrobromide4-piperidylbutanenitrilegamma-PiperidinobutyronitrileNSC72650

Database identifiers

CAS: 4672-18-8
PubChem CID: 78403
DTXSID: DTXSID70196929
EC Number: 225-119-7
Nikkaji: J50.649D

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Boiling point: 110 · 110-111 °C(Press: 11 Torr)
Density: 0.931 g/cm3 · 0.931 g/cm3
pka: 9 · 9.00±0.10(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 332 · H332-H312-H301
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P312
RIDADR: 3276 · UN3276
RTECS: 5630000 · TM5630000
HazardClass: 6.1 · 6.1
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

rtecs: TM5630000
ridadr: UN3276
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1
Hazard statements: H332-H312-H301
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P312