2-Iodobenzoyl chloride - CAS 609-67-6

Name: 2-Iodobenzoyl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-iodobenzoyl chloride
Description:	2-Iodobenzoyl chloride (CAS# 609-67-6) is used in the synthesis of 1,2,3-fused indole polyheterocycles in the presence of copper catalyst and 2-iodobenzamide;Also, it is derived from 2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethanol (D417105), which is an impurity of Quetiapine Hemifumarate (Q510000), an antipsychotic drug.
Molecular Weight:	266.46
Molecular Formula:	C7H4ClIO
Canonical SMILES:	C1=CC=C(C(=C1)C(=O)Cl)I
InChI:	InChI=1S/C7H4ClIO/c8-7(10)5-3-1-2-4-6(5)9/h1-4H
InChI Key:	MVIVDSWUOGNODP-UHFFFAOYSA-N
Boiling Point:	289.8 °C at 760 mmHg, 105-106 °C / 1 mmHg (lit.)
Melting Point:	27-31 °C (lit.)
Purity:	95 %
Density:	1.932 g/cm³
Solubility:	Reacts with water.
Appearance:	White to pinkish or pale yellow crystalline
MDL:	MFCD00001040
LogP:	2.67020

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21581580	20081213	2-Iodo-N-(6-methyl-2-pyrid-yl)benzamide	Acta crystallographica. Section E, Structure reports online
18047680	20071130	Synthesis of the benzo-fused indolizidine alkaloid mimics	Beilstein journal of organic chemistry
17064017	20061027	Direct comparison of the response of bicyclic sultam and lactam dienes to photoexcitation. Concerning the propensity of differing bond types to bridgehead nitrogen for homolytic cleavage	The Journal of organic chemistry
16311811	20050101	A practical synthesis of a high-loading solid-supported IBX amide for the oxidation of alcohols	Molecular diversity

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	265.89954
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	265.89954
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4