CAS 939-52-6|CAS 4981-63-9|4-Chloro-1-phenylbutan-1-one|4-Chlorobutyrophenone|4-Chlorobutyrophenone|gamma-Chlorobutyrophenone|4-chloro-1-phenylbutan-1-one|3-Chloropropyl phenyl ketone|4-氯苯丁酮|4-c...

General Information

Structure

Molecular Formula

C₁₀H₁₁ClO

Molecular Mass

182.64674

Exact Mass

182.04984265

Charge

InChI

InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

GHEFQKHLHFXSBR-UHFFFAOYSA-N

Canonic Smiles

ClCCCC(=O)c1ccccc1

Isomeric Smiles

ClCCCC(=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

16.041977

H Acceptors

H Donor

LogD (pH = 5.5)

2.5939112

LogD (pH = 7.4)

2.5939112

Log P

2.5939112

Molar Refractivity

50.6684

Polarizability

19.559088

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Chloro-1-phenylbutan-1-one4-Chlorobutyrophenone4-Chlorobutyrophenonegamma-Chlorobutyrophenone4-氯苯丁酮3-Chloropropyl phenyl ketone4-氯-1-苯基-1-丁酮γ-Chlorobutyrophenone对氯苯丁酮4-Chloro-1-phenyl-1-butanone4'-Chlorobutyrophenone4'-氯苯丁酮

IUPAC name

4-chloro-1-phenylbutan-1-one

IUPAC Traditional name

4-chloro-1-phenylbutan-1-one

Names and Identifiers

Registration numbers

CAS Number

939-52-64981-63-9

PubChem SID

2486219624854430162077029

EC Number

213-362-1225-631-0