Methyl 5-chlorosalicylate - CAS 4068-78-4

Catalog:	BB024619
Product Name:	Methyl 5-chlorosalicylate
CAS:	4068-78-4
Synonyms:	methyl 5-chloro-2-hydroxybenzoate

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Computed Properties

IUPAC Name:	methyl 5-chloro-2-hydroxybenzoate
Description:	Methyl 5-chlorosalicylate (CAS# 4068-78-4) is a useful research chemical.
Molecular Weight:	186.59
Molecular Formula:	C8H7ClO3
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)Cl)O
InChI:	InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChI Key:	KJWHRMZKJXOWFC-UHFFFAOYSA-N
Boiling Point:	260.5 °C at 760 mmHg
Density:	1.354 g/cm³
MDL:	MFCD00016461
LogP:	1.83220

Publication Number	Title	Priority Date
CN-112979571-A	AKR1C3 selective inhibitor, preparation method and application thereof	20210224
WO-2021151104-A1	Salicylamide derivatives and related methods of making	20200126
WO-2021070893-A1	Pharmaceutical composition including temperature-responsive ionic liquid	20191011
CN-110563721-A	Preparation method of azasetron hydrochloride	20190925
WO-2020146682-A1	Carboxamides as modulators of sodium channels	20190110

PMID	Publication Date	Title	Journal
21981047	20111101	Methyl salicylate: a reactive chemical warfare agent surrogate to detect reaction with hypochlorite	ACS applied materials & interfaces

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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:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.0083718
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	186.0083718
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6