1,2-Phenylenediacetonitrile - CAS 613-73-0

Catalog:	BB031077
Product Name:	1,2-Phenylenediacetonitrile
CAS:	613-73-0
Synonyms:	2-[2-(cyanomethyl)phenyl]acetonitrile; 2-[2-(cyanomethyl)phenyl]acetonitrile

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Computed Properties

IUPAC Name:	2-[2-(cyanomethyl)phenyl]acetonitrile
Description:	1,2-Phenylenediacetonitrile (CAS# 613-73-0) is a useful research chemical.
Molecular Weight:	156.18
Molecular Formula:	C10H8N2
Canonical SMILES:	C1=CC=C(C(=C1)CC#N)CC#N
InChI:	InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2
InChI Key:	FWPFXBANOKKNBR-UHFFFAOYSA-N
MDL:	MFCD00001905
LogP:	1.81876

Publication Number	Title	Priority Date
CN-113330609-A	Conductive agent, method for producing same, electrochemical device, and electronic device	20200324
WO-2021189244-A1	Electrically-conductive agent, preparation method therefor, electrochemical device, and electronic device	20200324
WO-2021120767-A1	Belt[n]arene tropylium compound, preparation method therefor, and application thereof	20191216
US-2020354294-A1	Syntheses, characterizations, and applications of heli-acenes	20190506
CN-108459469-A	Pattern forming method	20170222

PMID	Publication Date	Title	Journal
22739090	20120715	Novel tricyclic indeno[2,1-d]pyrimidines with dual antiangiogenic and cytotoxic activities as potent antitumor agents	Bioorganic & medicinal chemistry
21578351	20091017	2,2'-o-Phenyl-enediacetonitrile	Acta crystallographica. Section E, Structure reports online
19138088	20090309	Modular synthesis of oxazolines and their derivatives	Journal of combinatorial chemistry

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GHS Hazard Statement:	H302 (88.68%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.068748264
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.068748264
Rotatable Bond Count:	2
Topological Polar Surface Area:	47.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2