CAS 114772-53-1|2-氰基-4′-甲基联苯|4′-Methyl-2-biphenylcarbonitrile|2-(4-methylphenyl)benzonitrile|2-(4-methylphenyl)benzonitrile|2-Cyano-4'-methylbiphenyl|4'-Methyl-[1,1'-biphenyl]-2-carbonitrile...

General Information

Structure

Molecular Formula

C₁₄H₁₁N

Molecular Mass

193.24384

Exact Mass

193.08914936

Charge

InChI

InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3

InChIKey

ZGQVZLSNEBEHFN-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccccc1c1ccc(cc1)C

Isomeric Smiles

N#Cc1ccccc1c1ccc(cc1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.9899888

LogD (pH = 7.4)

3.9899888

Log P

3.9899888

Molar Refractivity

61.957

Polarizability

25.034819

Polar Surface Area

23.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-氰基-4′-甲基联苯4′-Methyl-2-biphenylcarbonitrile2-Cyano-4'-methylbiphenyl4'-Methyl-[1,1'-biphenyl]-2-carbonitrile2-Cyano-4'-methylbiphenyl4'-Methylbiphenyl-2-carbonitrile2-氰基-4'-甲基联苯基2-(p-Tolyl)benzonitrile

IUPAC Traditional name

2-(4-methylphenyl)benzonitrile

IUPAC name

2-(4-methylphenyl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Beilstein Number

EC Number

Registration numbers

Properties

Product Information

CH3C6H4C6H4CN

98%

98+%

Physical Property

49-53 °C(lit.)

49-53°C

>320°C

1.170

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

459569

Packaging
25 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Key intermediate in the synthesis of tetrazole derivatives: J. Org. Chem ., 56, 2395 (1991), which are an important group of angiotensin II receptor antagonists: J. Med. Chem ., 34, 2525, 2919 (1991); 36, 2558, 3371 (1993).

References

Bioactivity

PubChem BioAssay

Bioactivity