3-Phenylpropionitrile - CAS 645-59-0

Catalog:	BB032503
Product Name:	3-Phenylpropionitrile
CAS:	645-59-0
Synonyms:	3-phenylpropanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-phenylpropanenitrile
Description:	A glucosinolate enzymic hydrolosis product with potential antibacterial activities against plant pathogenic bacteria.
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	C1=CC=C(C=C1)CCC#N
InChI:	InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChI Key:	ACRWYXSKEHUQDB-UHFFFAOYSA-N
Boiling Point:	261 °C
Melting Point:	-1 °C
Density:	1.0 g/cm³
Appearance:	Colorless to pale yellow colorless liquid
MDL:	MFCD00001961
LogP:	2.14278

Publication Number	Title	Priority Date
CN-113461660-A	2,4, 6-trisubstituted-1, 3, 5-s-triazine compound, preparation and application thereof	20210611
CN-112939750-A	Method for transferring asymmetric functionalization by nickel-hydrogen catalysis olefin promoted by ligand relay strategy	20210204
CN-113145152-A	Visible light catalysis one-pot multidirectional chemoselectivity N-alkylation method	20210201
CN-112679290-A	Nickel-catalyzed asymmetric hydrogen alkynylation method for olefins and application of nickel-catalyzed asymmetric hydrogen alkynylation method in preparation of AMG837	20210104
CN-112251479-A	Method for synthesizing chiral oxazolidinone compound by double-enzyme cascade catalysis	20201027

PMID	Publication Date	Title	Journal
22698371	20121101	Time-related survival effects of two gluconasturtiin hydrolysis products on the terrestrial isopod Porcellio scaber	Chemosphere
22414435	20120701	Germination stimulants of Phelipanche ramosa in the rhizosphere of Brassica napus are derived from the glucosinolate pathway	Molecular plant-microbe interactions : MPMI
22536404	20120101	Turning the 'mustard oil bomb' into a 'cyanide bomb': aromatic glucosinolate metabolism in a specialist insect herbivore	PloS one
22619606	20120101	The pyrolytic profile of lyophilized and deep-frozen compact part of the human bone	TheScientificWorldJournal
19637256	20090907	Lewis acid controlled regioselectivity in styrene hydrocyanation	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H301 (81.82%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	2
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7