CAS 53631-18-8|2-Bromo-3'-fluoroacetophenone|2-bromo-1-(3-fluorophenyl)ethan-1-one|2-Bromo-1-(3-fluorophenyl)ethan-1-one|3-Fluorophenacyl bromide 95%|2-bromo-1-(3-fluorophenyl)ethanone|2-bromo-1-(3-...

General Information

Structure

Molecular Formula

C₈H₆BrFO

Molecular Mass

217.0350432

Exact Mass

215.95860503

Charge

InChI

InChI=1S/C8H6BrFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2

InChIKey

ITAQNNGDCNFGID-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1cccc(c1)F

Isomeric Smiles

c1ccc(cc1C(=O)CBr)F

Calculated Properties

JChem

Acid pKa

15.262906

H Acceptors

H Donor

LogD (pH = 5.5)

2.3964343

LogD (pH = 7.4)

2.3964343

Log P

2.3964343

Molar Refractivity

44.4139

Polarizability

16.6225

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Bromo-3'-fluoroacetophenone2-Bromo-1-(3-fluorophenyl)ethan-1-one3-Fluorophenacyl bromide 95%2-bromo-1-(3-fluorophenyl)ethan-1-one2-Bromo-3'-fluoroacetophenone3-氟苯乙酰溴2-溴-3′-氟苯乙酮2-Bromo-3′-fluoroacetophenone3-Fluorophenacyl bromide

IUPAC name

2-bromo-1-(3-fluorophenyl)ethan-1-one

IUPAC Traditional name

2-bromo-1-(3-fluorophenyl)ethanone

Names and Identifiers

Registration numbers

MDL Number

MFCD00109756

CAS Number

53631-18-8

PubChem CID

2737451