2-(4-methylphenyl)benzonitrile

• ChemBase ID: 74455
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: N#Cc1ccccc1c1ccc(cc1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)benzonitrile
• IUPAC Traditional name: 2-(4-methylphenyl)benzonitrile
• Synonyms: 4′-Methyl-2-biphenylcarbonitrile; 2-Cyano-4'-methylbiphenyl; 4'-Methyl-[1,1'-biphenyl]-2-carbonitrile; 4'-Methylbiphenyl-2-carbonitrile; 2-(p-Tolyl)benzonitrile; 2-Cyano-4'-methylbiphenyl; 2-氰基-4′-甲基联苯; 2-氰基-4'-甲基联苯基

Database IDs

• CAS Number: 114772-53-1
• EC Number: 422-310-9
• MDL Number: MFCD00151805
• Beilstein Number: 3605954
• PubChem SID: 24869571; 162039374
• PubChem CID: 145512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9899888
• LogD (pH = 7.4): 3.9899888
• Log P: 3.9899888
• Molar Refractivity: 61.957 cm^3
• Polarizability: 25.034819 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.); 49-53°C
• Boiling Point: >320°C
• Density: 1.170

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22; 22-48/25-62-51/53
• Safety Statements: 20-36/37-45-57; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H372-H361-H302-H313-H401-H411
• GHS Precautionary statements: P260-P281-P301+P312-P312-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3C6H4C6H4CN

DETAILS

Sigma Aldrich - 459569

Packaging
25 g in glass bottle

REFERENCES

• 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).