3-(1-Piperazinyl)benzonitrile - CAS 178928-58-0

Catalog:	BB013517
Product Name:	3-(1-Piperazinyl)benzonitrile
CAS:	178928-58-0
Synonyms:	3-(1-piperazinyl)benzonitrile; 3-piperazin-1-ylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-piperazin-1-ylbenzonitrile
Description:	3-(1-Piperazinyl)benzonitrile (CAS# 178928-58-0) is a useful research chemical.
Molecular Weight:	187.24
Molecular Formula:	C11H13N3
Canonical SMILES:	C1CN(CCN1)C2=CC=CC(=C2)C#N
InChI:	InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChI Key:	LJUHEEFEADORHV-UHFFFAOYSA-N
Boiling Point:	364.7 °C at 760 mmHg
Density:	1.16 g/cm³
LogP:	1.36168

Publication Number	Title	Priority Date
CN-111196806-A	Guanidine derivatives and use thereof	20181120
WO-2019121661-A1	Radiolabeled compounds	20171221
CN-111511732-A	Radiolabelled compounds	20171221
EP-3728234-A1	Radiolabeled compounds	20171221
US-2020316232-A1	Radiolabeled compounds	20171221

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[1243387-55-4]
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[916792-07-9]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	224
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.110947427
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.110947427
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8