CAS 3874-54-2|4-Chloro-4'-fluorobutyrophenone 97%|4-Chloro-1-(4-fluorophenyl)butan-1-one|4-Chloro-1-(4-fluorophenyl)-1-oxobutane|4-chloro-1-(4-fluorophenyl)butan-1-one|4-chloro-1-(4-fluorophenyl)but...

General Information

Structure

Molecular Formula

C₁₀H₁₀ClFO

Molecular Mass

200.6372032

Exact Mass

200.04042084

Charge

InChI

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

InChIKey

HXAOUYGZEOZTJO-UHFFFAOYSA-N

Canonic Smiles

ClCCCC(=O)c1ccc(cc1)F

Isomeric Smiles

ClCCCC(=O)c1ccc(cc1)F

Calculated Properties

JChem

Acid pKa

16.092266

H Acceptors

H Donor

LogD (pH = 5.5)

2.736613

LogD (pH = 7.4)

2.736613

Log P

2.736613

Molar Refractivity

50.8848

Polarizability

19.267578

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Chloro-4'-fluorobutyrophenone 97%4-Chloro-1-(4-fluorophenyl)butan-1-one4-Chloro-1-(4-fluorophenyl)-1-oxobutane4-chloro-1-(4-fluorophenyl)butan-1-one4-Chloro-4'-fluoro-butyrophenone3-Chloropropyl 4-Fluorophenyl Ketone4-Chloro-4'-fluorobutyrophenone1-Chloro-4-(4-fluorophenyl)-4-oxobutaneNSC 870824-Chloro-1-(4-fluorophenyl)-1-butanone4-Chloro-4′-fluorobutyrophenone4-氯-4′-氟苯丁酮4-Chloro-4'-fluorobutyrophenone4-(p-Fluorophenyl)-4-oxobutyl Chloride3-(4-Fluorophenylcarbonyl)-1-chloropropane3-(4-Fluorobenzoyl)propyl Chloride4-(4-Fluorophenyl)-4-oxobutyl Chloride4-氯-4'-氟苯丁酮

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00001007

CAS Number

3874-54-2

PubChem CID

19750