2-Chloro-4-iodo-nicotinic acid methyl ester - CAS 185041-05-8

Catalog:	BB014185
Product Name:	2-Chloro-4-iodo-nicotinic acid methyl ester
CAS:	185041-05-8
Synonyms:	methyl 2-chloro-4-iodopyridine-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-chloro-4-iodopyridine-3-carboxylate
Description:	2-Chloro-4-iodo-nicotinic acid methyl ester (CAS# 185041-05-8) is a useful research chemical.
Molecular Weight:	297.48
Molecular Formula:	C7H5ClINO2
Canonical SMILES:	COC(=O)C1=C(C=CN=C1Cl)I
InChI:	InChI=1S/C7H5ClINO2/c1-12-7(11)5-4(9)2-3-10-6(5)8/h2-3H,1H3
InChI Key:	FXGPTKSMXUWJGO-UHFFFAOYSA-N
Boiling Point:	304.4 °C at 760 mmHg
Density:	1.924 g/cm³
Appearance:	White to brown crystalline powder
MDL:	MFCD04039871
LogP:	2.12620

Publication Number	Title	Priority Date
US-2016102073-A1	2-hydroxymethyl-substituted orexin receptor antagonists	20130423
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US-2017320828-A1	Mitochondrial Aldehyde Dehydrogenase-2 Modulators and Methods of Use Thereof	20130314

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.90535
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	296.90535
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3