CAS 71648-45-8|1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone|1-[2-chloro-5-(trifluoromethyl)phenyl]ethan-1-one|2'-Chloro-5'-(trifluoromethyl)acetophenone|2′-Chloro-5′-(trifluoromethyl)acetophenon...

General Information

Structure

Molecular Formula

C₉H₆ClF₃O

Molecular Mass

222.5915496

Exact Mass

222.00592715

Charge

InChI

InChI=1S/C9H6ClF3O/c1-5(14)7-4-6(9(11,12)13)2-3-8(7)10/h2-4H,1H3

InChIKey

YRGBMTWHOFQSDJ-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(ccc1Cl)C(F)(F)F

Isomeric Smiles

c1c(ccc(c1C(=O)C)Cl)C(F)(F)F

Calculated Properties

JChem

Acid pKa

15.462851

H Acceptors

H Donor

LogD (pH = 5.5)

3.0127864

LogD (pH = 7.4)

3.0127864

Log P

3.0127864

Molar Refractivity

47.2393

Polarizability

17.252134

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone

IUPAC name

1-[2-chloro-5-(trifluoromethyl)phenyl]ethan-1-one

Synonyms

2'-Chloro-5'-(trifluoromethyl)acetophenone2′-Chloro-5′-(trifluoromethyl)acetophenone2-氯-5-(三氟甲基)苯乙酮2′-氯-5′-(三氟甲基)苯乙酮2-Chloro-5-(trifluoromethyl)acetophenone1-[2-Chloro-5-(trifluoromethyl)phenyl]ethan-1-one3-Acetyl-4-chlorobenzotrifluoride2'-Chloro-5'-(trifluoromethyl)acetophenone 97%2'-氯-5'-(三氟甲基)苯乙酮2'-Chloro-5'-(trifluoromethyl)acetophenone

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID

Registration numbers

Properties