CAS 182181-32-4 3-Chloro-4-(piperazin-1-yl)benzonitrile (HCID 19367113)

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Basic information

CAS: 182181-32-4
Standard SMILES: N#Cc1ccc(N2CCNCC2)c(Cl)c1
InChIKey: MXPSPUJYQPNITO-UHFFFAOYSA-N
Molecular formula: C11H12ClN3
Average molar mass: 221.68 g/mol

Names & identifiers

Preferred name: 3-Chloro-4-(piperazin-1-yl)benzonitrile
IUPAC: 3-chloro-4-piperazin-1-ylbenzonitrile
English name: 3-Chloro-4-(piperazin-1-yl)benzonitrile
Molecular formula: C11H12ClN3
Molecular weight: 221.69

Names & synonyms

3-chloro-4-(piperazin-1-yl)benzonitrile182181-32-4RefChem:499921961-068-33-Chloro-4-piperazin-1-ylbenzonitrileBenzonitrile, 3-chloro-4-(1-piperazinyl)-3-Chloro-4-piperazin-1-yl-benzonitrileSCHEMBL232730SCHEMBL31575883MXPSPUJYQPNITO-UHFFFAOYSA-NHHA18132GS1337

Show more names

MFCD11038625AKOS012392911DA-7004DB-105454EN300-181936F94662

Database identifiers

CAS: 182181-32-4
PubChem CID: 19367113
EC Number: 961-068-3

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 39.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 254

Physicochemical properties

Boiling point: 391.6 · 391.6±42.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: 8.66 · 8.66±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P304+P340-P362+P364
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.