2-Iodophenylacetonitrile - CAS 40400-15-5

Catalog:	BB024484
Product Name:	2-Iodophenylacetonitrile
CAS:	40400-15-5
Synonyms:	2-(2-iodophenyl)acetonitrile

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Computed Properties

IUPAC Name:	2-(2-iodophenyl)acetonitrile
Description:	2-Iodophenylacetonitrile (CAS# 40400-15-5) is a useful research chemical.
Molecular Weight:	243.04
Molecular Formula:	C8H6IN
Canonical SMILES:	C1=CC=C(C(=C1)CC#N)I
InChI:	InChI=1S/C8H6IN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChI Key:	FPSGTRJUQLYLHE-UHFFFAOYSA-N
Boiling Point:	113 °C (0.5 torr)
Purity:	95 %
Density:	1.75 g/cm³
MDL:	MFCD00040888
LogP:	2.35728

Publication Number	Title	Priority Date
CN-111116455-A	Organic blue light micromolecules based on benzyne and preparation method and application thereof	20191231
WO-2021028810-A1	Sulfinic acid compounds as free fatty acid receptor agonists	20190809
CN-111909138-A	Compounds that inhibit TDG activity	20190509
WO-2020224396-A1	Compounds inhibiting tdg activity	20190509
CN-109305970-B	Preparation and application of 1, 7-disubstituted aminomethyl-2, 8-dihydroxy-Tr ger's Base catalyst	20181109

PMID	Publication Date	Title	Journal
12530858	20030124	Carbopalladation of nitriles: synthesis of 3,4-disubstituted 2-aminonaphthalenes and 1,3-benzoxazine derivatives by the palladium-catalyzed annulation of alkynes by (2-Iodophenyl)acetonitrile	The Journal of organic chemistry

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Related Functional Groups

Nitrogen Compounds

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[862649-86-3]
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[351-28-0]
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[2096992-18-4]
(3-((tert-butoxycarbonyl)amino)bicyclo[1.1.1]pentan-1-yl)methyl methanesulfonate

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	242.95450
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	242.95450
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5