CAS 1813-94-1|ethyl 2-(4-fluorophenyl)-2-oxoacetate|Ethyl (4-fluorophenyl)(oxo)acetate|Ethyl 4-fluorophenylglyoxylate|ethyl 2-(4-fluorophenyl)-2-oxoacetate|Ethyl 4-fluorobenzoyl formate|Ethyl (4-Flu...

General Information

Structure

Molecular Formula

C₁₀H₉FO₃

Molecular Mass

196.1750632

Exact Mass

196.05357237

Charge

InChI

InChI=1S/C10H9FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3

InChIKey

RFKIEIUHZZILBI-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C(=O)c1ccc(cc1)F

Isomeric Smiles

O=C(C(=O)c1ccc(cc1)F)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3692248

LogD (pH = 7.4)

2.3692248

Log P

2.3692248

Molar Refractivity

47.9898

Polarizability

18.25178

Polar Surface Area

43.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 2-(4-fluorophenyl)-2-oxoacetate

Synonyms

Ethyl 4-fluorophenylglyoxylateEthyl (4-fluorophenyl)(oxo)acetateEthyl 4-fluorobenzoyl formateEthyl (4-Fluorobenzoyl)formateEthyl 4-Fluorophenylglyoxylateethyl 2-(4-fluorophenyl)-2-oxoacetate(p-Fluorophenyl)glyoxylic Acid Ethyl EsterEthyl p-Fluorophenylglyoxylate4-Fluoro-α-oxobenzeneacetic Acid Ethyl Ester

IUPAC Traditional name

ethyl 2-(4-fluorophenyl)-2-oxoacetate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID