Methyl 5-cyano-2-fluorobenzoate - CAS 337362-21-7

Catalog:	BB056564
Product Name:	Methyl 5-cyano-2-fluorobenzoate
CAS:	337362-21-7
Synonyms:	methyl 5-cyano-2-fluorobenzoate; 5-Cyano-2-fluorobenzoic acid methyl ester; Methyl5-cyano-2-fluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-cyano-2-fluorobenzoate
Description:	Methyl 5-cyano-2-fluorobenzoate
Molecular Weight:	179.15
Molecular Formula:	C9H6FNO2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)C#N)F
InChI:	InChI=1S/C9H6FNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChI Key:	ZIQLDZYJUIPASJ-UHFFFAOYSA-N
Melting Point:	74-76°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	Refrigerator

Publication Number	Title	Priority Date
CN-111825654-A	Phenylmethylene piperidine derivatives, preparation method, intermediates and uses thereof	20190419
WO-2020211836-A1	Benzene piperidine derivative, preparation method therefor, intermediate thereof and use thereof	20190419
WO-2020210649-A1	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
TW-202103708-A	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
AU-2020272034-A1	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
CA-3136443-A1	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
CN-114040915-A	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
EP-3952995-A1	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
KR-20210151873-A	Bicyclic heteroaryl derivatives as ectonucleotide pyrophosphatase phosphodiesterase 1 inhibitors	20190412
AU-2018326734-A1	Substituted 2-azabicyclo(3.1.1)heptane and 2-azabicyclo(3.2.1)octane derivatives as orexin receptor antagonists	20170901

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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

Complexity:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0382566
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.0382566
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5