4-(3-Thienyl)benzonitrile - CAS 172507-33-4

Catalog:	BB012831
Product Name:	4-(3-Thienyl)benzonitrile
CAS:	172507-33-4
Synonyms:	4-thiophen-3-ylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-thiophen-3-ylbenzonitrile
Description:	4-(3-Thienyl)benzonitrile (CAS# 172507-33-4) is a useful research chemical.
Molecular Weight:	185.24
Molecular Formula:	C11H7NS
Canonical SMILES:	C1=CC(=CC=C1C#N)C2=CSC=C2
InChI:	InChI=1S/C11H7NS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H
InChI Key:	GRAMVGQZHXAXHP-UHFFFAOYSA-N
Boiling Point:	303.7 °C at 760 mmHg
Density:	1.23 g/cm³
MDL:	MFCD00115000
LogP:	3.28678

Publication Number	Title	Priority Date
CN-110016011-A	Amide derivatives and its medical usage	20180105
EP-1448524-A1	Piperidine derivatives and their use as modulators of chemokine receptor activity (especially ccr5)	20011115
WO-03042177-A1	Piperidine derivatives and their use as modulators of chemokine receptor activity (especially ccr5)	20011115
US-2003044680-A1	Polymer materials for use in an electrode	20010824
US-2006008703-A1	Polymer materials for use in an electrode	20010824

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Related Functional Groups

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.02992040
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.02992040
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9