Methyl 2-iodobenzoate - CAS 610-97-9

Name: Methyl 2-iodobenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	methyl 2-iodobenzoate
Description:	Methyl 2-iodobenzoate (CAS# 610-97-9) is used as a reagent in the synthesis of Montelukast Sodium Salt (M568000); a selective leukotriene D4-receptor antagonist that is used as an antiasthmatic. Methyl 2-Iodobenzoate is also used as a reagent in the synthesis of isoquinolinone-based tricycles as polyribose polymerase-1 inhibitors.
Molecular Weight:	262.04
Molecular Formula:	C8H7IO2
Canonical SMILES:	COC(=O)C1=CC=CC=C1I
InChI:	InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChI Key:	BXXLTVBTDZXPTN-UHFFFAOYSA-N
Boiling Point:	272-274 °C
Purity:	98 %
Density:	1.733 g/cm³
Appearance:	Clear yellow liquid
MDL:	MFCD00016351
LogP:	2.07780

GHS Hazard Statement:	H315 (98.82%): 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

Publication Number	Title	Priority Date
CN-112375002-A	2,4, 7-trisubstituted fluorene compound and electronic device thereof	20210118
CN-112375002-B	2,4, 7-trisubstituted fluorene compound and electronic device thereof	20210118
CN-112707906-A	Novel organic electroluminescent material based on benzopyrrole diketone and application thereof	20201224
CN-112225662-A	Preparation method of o-iodobenzoic acid	20201116
CN-112142659-A	Preparation method of montelukast sodium intermediate	20200907

PMID	Publication Date	Title	Journal
21617770	20110101	New substituted isocoumarins and Dihydroisocoumarins and their cytotoxic activities	Scientia pharmaceutica
20704421	20100820	Neopentylglycolborylation of ortho-substituted aryl halides catalyzed by NiCl(2)-based mixed-ligand systems	The Journal of organic chemistry
19288479	20090101	Identification of a highly efficient alkylated pincer thioimido-palladium(II) complex as the active catalyst in Negishi coupling	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.94908
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	261.94908
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7