5-Phenyl-1H-pyrrole-3-carbonitrile - CAS 122453-85-4

Catalog:	BB005401
Product Name:	5-Phenyl-1H-pyrrole-3-carbonitrile
CAS:	122453-85-4
Synonyms:	5-phenyl-1H-pyrrole-3-carbonitrile; 5-phenyl-1H-pyrrole-3-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	5-phenyl-1H-pyrrole-3-carbonitrile
Description:	5-Phenyl-1H-pyrrole-3-carbonitrile (CAS# 122453-85-4 ) is a useful research chemical.
Molecular Weight:	168.19
Molecular Formula:	C11H8N2
Canonical SMILES:	C1=CC=C(C=C1)C2=CC(=CN2)C#N
InChI:	InChI=1S/C11H8N2/c12-7-9-6-11(13-8-9)10-4-2-1-3-5-10/h1-6,8,13H
InChI Key:	QHCBCVFLFCKZJA-UHFFFAOYSA-N
LogP:	0.00000

Publication Number	Title	Priority Date
EP-2402313-A1	Process for producing pyrrole compound	20090225
EP-2402313-B1	Process for producing pyrrole compound	20090225
EP-2765130-A2	Process for producing pyrrole compound	20090225
EP-2765130-B1	Intermediates for use in a process of producing pyrrole compounds	20090225
EP-3241826-A2	Process for producing pyrrole compound	20090225

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Related Functional Groups

Pyrroles

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GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; 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, 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
Signal Word:	Warning

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.068748264
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	168.068748264
Rotatable Bond Count:	1
Topological Polar Surface Area:	39.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1