4-(2,4-dimethylphenoxy)benzonitrile

• ChemBase ID: 40512
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1(c(cc(cc1)C)C)Oc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1C)C
• InChI: InChI=1S/C15H13NO/c1-11-3-8-15(12(2)9-11)17-14-6-4-13(10-16)5-7-14/h3-9H,1-2H3
• InChIKey: MZLPDCXQIXHLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenoxy)benzonitrile
• IUPAC Traditional name: 4-(2,4-dimethylphenoxy)benzonitrile
• Synonyms: 4-(2,4-Dimethylphenoxy)benzenecarbonitrile

Database IDs

• MDL Number: MFCD01815096
• PubChem SID: 162045275
• PubChem CID: 2763528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.356472
• LogD (pH = 7.4): 4.356472
• Log P: 4.356472
• Molar Refractivity: 68.1028 cm^3
• Polarizability: 26.038689 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%