CAS 352-33-0|1-chloro-4-fluorobenzene|P-chlorofluorobenzene|1-Chloro-4-fluorobenzene|p-CHLOROFLUOROBENZENE|1-Chloro-4-fluorobenzene|1-Chloro-4-fluorobenzene|1-氯-4-氟苯|4-Fluorochlorobenzene 99%|4-C...

General Information

Structure

Molecular Formula

C₆H₄ClF

Molecular Mass

130.5473632

Exact Mass

129.99855603

Charge

InChI

InChI=1S/C6H4ClF/c7-5-1-3-6(8)4-2-5/h1-4H

InChIKey

RJCGZNCCVKIBHO-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)Cl

Isomeric Smiles

c1c(ccc(c1)Cl)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7199924

LogD (pH = 7.4)

2.7199924

Log P

2.7199924

Molar Refractivity

31.0792

Polarizability

11.89283

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-chloro-4-fluorobenzene

IUPAC Traditional name

P-chlorofluorobenzene

Synonyms

1-Chloro-4-fluorobenzene1-Chloro-4-fluorobenzenep-CHLOROFLUOROBENZENE1-Chloro-4-fluorobenzene1-氯-4-氟苯4-Fluorochlorobenzene 99%4-Chlorofluorobenzene

Names and Identifiers

Registration numbers

PubChem SID

1609707712486775924853418

PubChem CID

MDL Number

CAS Number

EC Number

Beilstein Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02150617

Purity: 98%
1 ml = approx. 1.23 g

05203215

MP Biomedicals Rare Chemical collection

Sigma Aldrich

224057

Packaging
25 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Lithiation with LDA occurs mainly ortho to F; subsequent carboxylation gives 5-chloro-2-fluorobenzoic acid in moderate yield: Tetrahedron Lett., 33, 7495 (1992). The selectivity is improved by the use of the superbasic combination of n-BuLi and KO-t-Bu, and the yield is increased to 86%: Tetrahedron Lett., 37, 6551 (1996).

References

Bioactivity

PubChem BioAssay

Bioactivity