Ethyl 4-fluorobenzoate - CAS 451-46-7

Catalog:	BB025777
Product Name:	Ethyl 4-fluorobenzoate
CAS:	451-46-7
Synonyms:	ethyl 4-fluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-fluorobenzoate
Description:	Ethyl 4-fluorobenzoate (CAS# 451-46-7) is a reactant used in the preparation of 5-aryl-1,2,4-triazole-3-thione derivatives with antimicrobial activity.
Molecular Weight:	168.16
Molecular Formula:	C9H9FO2
Canonical SMILES:	CCOC(=O)C1=CC=C(C=C1)F
InChI:	InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChI Key:	UMPRJGKLMUDRHL-UHFFFAOYSA-N
Boiling Point:	210 °C
Purity:	98 %
Density:	1.146 g/cm³
Appearance:	Colorless to pale yellow low melting solid
MDL:	MFCD00000351
LogP:	2.00240

Publication Number	Title	Priority Date
CN-112326811-A	Method for predicting content of single crude oil in mixed crude oil	20200928
CN-111764881-A	Oil-soluble trace element tracer for multistage fracturing and application thereof	20200804
CN-111362967-A	Benzoxadiazatetetradecene derivatives and use thereof	20200428
CN-111362967-B	Benzoxadiazatetetradecene derivatives and use thereof	20200428
EP-3875452-A1	Monoacylglycerol lipase inhibitors	20200304

PMID	Publication Date	Title	Journal
20032865	20091127	Synthesis, structural studies and antitumoral evaluation of C-6 alkyl and alkenyl side chain pyrimidine derivatives	Molecules (Basel, Switzerland)
21581076	20081031	tert-Butyl N-benzyl-N-[4-(4-fluoro-benzoyl-meth-yl)-2-pyrid-yl]carbamate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

Fluorinated Building Blocks

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[1011396-69-2]
2,2-Difluoro-N-(4-methoxy-3-(methoxymethyl)benzyl)ethanamine

Other Pyrimidines

[1183749-69-0]
2-(pyrimidin-2-yloxy)phenol
[937601-34-8]
3-Bromo-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[1632145-37-9]
3-Methyl-3-(perfluoropyridin-4-yl)-1,5-dioxaspiro[5.5]undecane-2,4-dione
[81290-20-2]
Trimethyl(trifluoromethyl)silane

GHS Hazard Statement:	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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.05865769
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.05865769
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9