CAS 17201-43-3|4-(Bromomethyl)benzonitrile|4-(bromomethyl)benzonitrile|4-(bromomethyl)benzonitrile|α-BROMO-p-TOLUNITRILE|alpha-Bromo-p-tolunitrile|4-Cyanobenzyl bromide|4-氰基苄溴|4-(Bromometh...

General Information

Structure

Molecular Formula

C₈H₆BrN

Molecular Mass

196.04394

Exact Mass

194.9683612

Charge

InChI

InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

InChIKey

UMLFTCYAQPPZER-UHFFFAOYSA-N

Canonic Smiles

BrCc1ccc(cc1)C#N

Isomeric Smiles

c1cc(ccc1C#N)CBr

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6020794

LogD (pH = 7.4)

2.6020794

Log P

2.6020794

Molar Refractivity

44.63

Polarizability

16.678251

Polar Surface Area

23.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(Bromomethyl)benzonitrileα-BROMO-p-TOLUNITRILEalpha-Bromo-p-tolunitrile4-Cyanobenzyl bromide4-Cyanobenzyl bromide4-(溴甲基)苯甲腈α-溴对甲基苯甲腈4-(Bromomethyl)benzonitrileα-Bromo-p-tolunitrile4-氰基苄溴4-(Bromomethyl)benzonitrile 98%

IUPAC name

4-(bromomethyl)benzonitrile

IUPAC Traditional name

4-(bromomethyl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

Beilstein Number

PubChem CID

PubChem SID

Registration numbers

Properties

Physical Property

113-117°C

115-117 °C(lit.)

114-117 °C

113-117°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05215889

MP Biomedicals Rare Chemical collection

Sigma Aldrich

144061

Packaging
1, 10, 50 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Alcohols can be protected as their 4-cyanobenzyl ethers, e.g. in the presence of NaH. They can be selectively cleaved by electrolytic reduction: Tetrahrdon Lett., 2643 (1979); Chem. Ber., 114, 946 (1981).

References

Bioactivity

PubChem BioAssay

Bioactivity