Ethyl 3-fluorobenzoate - CAS 451-02-5

Catalog:	BB025765
Product Name:	Ethyl 3-fluorobenzoate
CAS:	451-02-5
Synonyms:	ethyl 3-fluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	ethyl 3-fluorobenzoate
Description:	Ethyl 3-fluorobenzoate (CAS# 451-02-5) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	168.16
Molecular Formula:	C9H9FO2
Canonical SMILES:	CCOC(=O)C1=CC(=CC=C1)F
InChI:	InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChI Key:	SMMIKBXLEWTSJD-UHFFFAOYSA-N
Boiling Point:	94-95 °C
Melting Point:	82 °C
Purity:	> 98.0 % (GC)
Density:	1.136 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00000336
LogP:	2.00240

Publication Number	Title	Priority Date
EP-3875452-A1	Monoacylglycerol lipase inhibitors	20200304
WO-2021175913-A1	Monoacylglycerol lipase inhibitors	20200304
CN-112159405-B	Pyridopyrimidinone compounds and application thereof	20200204
AU-2017352704-A1	Pyrazolopyrimidine compound as PI3K inhibitor and use thereof	20161102
CA-3042595-A1	Pyrazolopyrimidine compound as pi3k inhibitor and use thereof	20161102

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Fluorinated Building Blocks

[1427357-61-6]
6-Fluoro-[1,2,4]triazolo[1,5-a]pyridine
[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[35989-28-7]
2,5-Dichloro-4-fluorobenzoic acid
[1597-32-6]
2-Amino-6-fluoropyridine
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile

Other Pyrimidines

[351-28-0]
3'-Fluoroacetanilide
[13566-71-7]
4(3H)-Pyrimidinone,6-hydroxy-2-phenyl-
[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
[451-46-7]
Ethyl 4-fluorobenzoate
[1160246-50-3]
2-((4-(P-Tolyl)-6-(trifluoromethyl)pyrimidin-2-yl)oxy)ethanamine
[1192570-20-9]
2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine

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:	159
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:	2.6