Sodium 4-fluorophenylacetate

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CAS Number

178666-56-3

MDL Number

MFCD28054312

Purity

=95%

Smiles

[Na+].[O-]C(=O)Cc1ccc(F)cc1

Chemical Information

Sodium 4-fluorophenylacetate

CAS Number	178666-56-3
PubChem CID	23690718
IUPAC Name	sodium 2-(4-fluorophenyl)acetate
Molecular Formula	C8H6FNaO2
Molecular Weight	176.12
Topological Polar Surface Area	40.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	144

SMILES

C1=CC(=CC=C1CC(=O)[O-])F.[Na+]

InChI

InChI=1S/C8H7FO2.Na/c9-7-3-1-6(2-4-7)5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1

InChIKey

YWQXFWPYMSNCQM-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 178666-56-3

CID: 23690718

Formula: C8H6FNaO2

MW: 176.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.12
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	176.02495187
Monoisotopic Mass	176.02495187
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
PC49048-01	Methyl 4-fluorophenylacetate
PC99359-01	Methyl 2-Bromo-4-fluorophenylacetate
PC501138	Methyl 3- (bromomethyl) -4-fluorophenylacetate
PC501121	Methyl 2- (bromomethyl) -4-fluorophenylacetate
PC2671-01	Methyl 2-chloro-4-fluorophenylacetate
PC510106-01	Methyl 4-bromo-2-fluorophenylacetate
PC501155	Methyl 4- (bromomethyl) -3-fluorophenylacetate
PC501143	Methyl 4- (bromomethyl) -2-fluorophenylacetate
PC7118	Ethyl 2-fluorophenylacetate
PC49079-01	Methyl 3-fluorophenylacetate

Catalog	Name
B1643-5000	Sodium 4-Aminosalicylate
A3829-100	sodium 4-pentynoate
HY-177663	SARSi-4 (sodium)
FS70459-01	Sodium 4-chlorobenzoate
AAA51574-01	Sodium 4-aminobenzenesulfonate
HY-W004048-01	Sodium 4-methylbenzenesulfonate
TRC-S622000-1G	Sodium 4-Decylbenzenesulfonate
T203197-01	4-Hydroxypentanoate sodium
T74838-01	MTHFD2-IN-4 sodium
TRC-S224295-250MG	Sodium 4-Isopropylbenzenesulfonate