CAS 3874-54-2 | 4-Chloro-4-fluorobutyrophenone | CAS Number 3874-54-2

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3874-54-2 | 4-Chloro-4-fluorobutyrophenone

CAS No: 3874-54-2 Catalog No: AG003L5E MDL No:MFCD00001007

Product Description

Catalog Number:

AG003L5E

Chemical Name:

4-Chloro-4-fluorobutyrophenone

CAS Number:

3874-54-2

Molecular Formula:

C10H10ClFO

Molecular Weight:

200.6372

MDL Number:

MFCD00001007

IUPAC Name:

4-chloro-1-(4-fluorophenyl)butan-1-one

InChI:

InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

InChI Key:

HXAOUYGZEOZTJO-UHFFFAOYSA-N

SMILES:

ClCCCC(=O)c1ccc(cc1)F

EC Number:

223-395-3

UNII:

FVL03C7JRR

NSC Number:

87082

Properties

Complexity:

164

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

200.04g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

200.637g/mol

Monoisotopic Mass:

200.04g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
Synthesis and optimization of antitubercular activities in a series of 4-(aryloxy)phenyl cyclopropyl methanols.	European journal of medicinal chemistry 20101201
An efficient synthesis of aryloxyphenyl cyclopropyl methanones: a new class of anti-mycobacterial agents.	Bioorganic & medicinal chemistry letters 20051015