Benzyl 4-Iodobenzoate - CAS 136618-42-3

Catalog:	BB008384
Product Name:	Benzyl 4-Iodobenzoate
CAS:	136618-42-3
Synonyms:	4-iodobenzoic acid (phenylmethyl) ester; benzyl 4-iodobenzoate

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Computed Properties

IUPAC Name:	benzyl 4-iodobenzoate
Description:	Benzyl 4-Iodobenzoate (CAS# 136618-42-3) is a useful research chemical.
Molecular Weight:	338.14
Molecular Formula:	C14H11IO2
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)I
InChI:	InChI=1S/C14H11IO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChI Key:	MSSYFJWOCVCQJJ-UHFFFAOYSA-N
MDL:	MFCD18072656
LogP:	3.64820

Publication Number	Title	Priority Date
WO-2021203007-A1	Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin	20200403
WO-2021203023-A1	Indole derivatives as alpha-1 -antitrypsin modulators for treating alpha-1 -antitrypsin deficiency (aatd)	20200403
US-2021023539-A1	Zwitterionic catalysts for (trans)esterification: application in fluoroindole-derivatives and biodiesel synthesis	20190724
WO-2020116380-A1	Compound, liquid crystal composition and liquid crystal display element	20181207
EP-3643703-A1	Ep300/crebbp inhibitor	20170621

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Related Functional Groups

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[5650-34-0]
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[1427004-19-0]
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[35153-16-3]
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[1006443-01-1]
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[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	337.98038
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	337.98038
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6