CAS 117482-84-5|3-Chloro-4-fluorobenzonitrile|3-chloro-4-fluorobenzonitrile|3-chloro-4-fluorobenzonitrile|3-Chloro-4-fluorobenzonitrile 99%|3-Chloro-4-fluorobenzonitrile|3-氯-4-氟苯甲腈

General Information

Structure

Molecular Formula

C₇H₃ClFN

Molecular Mass

155.5568232

Exact Mass

154.993805

Charge

0

InChI

InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H

InChIKey

VAHXXQJJZKBZDX-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c(c1)Cl)F

Isomeric Smiles

C(#N)c1cc(Cl)c(F)cc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.5760887

LogD (pH = 7.4)

2.5760887

Log P

2.5760887

Molar Refractivity

36.8008

Polarizability

13.788093

Polar Surface Area

23.79

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Academic Data

PubChem

145525

Data Source

Names and Identifiers

IUPAC Traditional name

3-chloro-4-fluorobenzonitrile

Synonyms

3-Chloro-4-fluorobenzonitrile3-Chloro-4-fluorobenzonitrile 99%3-Chloro-4-fluorobenzonitrile3-氯-4-氟苯甲腈

IUPAC name

3-chloro-4-fluorobenzonitrile

Names and Identifiers

Registration numbers

EC Number

Beilstein Number

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

67-69°C

69-71 °C(lit.)

68-72°C

2.431

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05202135

MP Biomedicals Rare Chemical collection

Sigma Aldrich

376582

Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:7455