Methyl 5-cyanosalicylate - CAS 84437-12-7

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

Catalog:	BB037195
Product Name:	Methyl 5-cyanosalicylate
CAS:	84437-12-7
Synonyms:	Benzoic acid, 5-cyano-2-hydroxy-, methyl ester; Methyl 2-hydroxy-5-cyanobenzoate; Methyl 5-cyano-2-hydroxy-benzate; 5-cyano-2-hydroxybenzoic acid methyl ester

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 5-cyano-2-hydroxybenzoate
Molecular Weight:	177.16
Molecular Formula:	C9H7NO3
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)C#N)O
InChI:	InChI=1S/C9H7NO3/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4,11H,1H3
InChI Key:	WNLGGSGBOQGUHV-UHFFFAOYSA-N
Boiling Point:	306.7±32.0°C at 760 Torr
Purity:	≥95%
Density:	1.32±0.1 g/cm3
MDL:	MFCD00800949
LogP:	1.05048

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021007477-A1	Indazoles and azaindazoles as lrrk2 inhibitors	20190711
EP-2366702-A1	New oxadiazole derivatives	20100318
WO-2011113578-A1	New oxadiazole derivatives	20100318
AU-2011205283-A1	Compounds and methods	20100113
AU-2011205283-B2	Compounds and methods	20100113

Complexity:	243
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.042593085
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.042593085
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1