2-Iodo-5-methylthiophene - CAS 16494-36-3

Catalog:	BB012151
Product Name:	2-Iodo-5-methylthiophene
CAS:	16494-36-3
Synonyms:	2-iodo-5-methylthiophene

Technical Data

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Computed Properties

IUPAC Name:	2-iodo-5-methylthiophene
Description:	2-Iodo-5-methylthiophene (CAS# 16494-36-3) is a useful research chemical.
Molecular Weight:	224.06
Molecular Formula:	C5H5IS
Canonical SMILES:	CC1=CC=C(S1)I
InChI:	InChI=1S/C5H5IS/c1-4-2-3-5(6)7-4/h2-3H,1H3
InChI Key:	NAZNQEXKAPLVKC-UHFFFAOYSA-N
Boiling Point:	200.5±20.0 °C / 760 mmHg
Purity:	98 %
Density:	1.91 g/cm³
Storage:	Keep in dark place. Inert atmosphere. Keep cold.
MDL:	MFCD00022492
LogP:	2.66110

Publication Number	Title	Priority Date
CN-107266414-A	A kind of synthetic method of aminomethyl thiophenes	20170818
CN-106146454-A	The method of polyfluoro biaryl compounds is prepared in Negishi coupling	20160701
CN-106187656-A	The method of magnesium auxiliary nickel catalysis polyfluoro aromatic hydrocarbons list arylation	20160701
AU-2017277732-A1	New (hetero)aryl-substituted-piperidinyl derivatives, a process for their preparation and pharmaceutical compositions containing them	20160610
AU-2017277734-A1	New piperidinyl derivatives, a process for their preparation and pharmaceutical compositions containing them	20160610

PMID	Publication Date	Title	Journal
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	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-P305+P351+P338
Signal Word:	Warning

Complexity:	65.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.91567
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.91567
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7