4-{3-chloro-5-[(4-cyanophenyl)amino]phenoxy}-3,5-dimethylbenzonitrile

• ChemBase ID: 51787
• Molecular Formular: C22H16ClN3O
• Molecular Mass: 373.83494
• Monoisotopic Mass: 373.09818983
• SMILES: c1(c(cc(C#N)cc1C)C)Oc1cc(Nc2ccc(C#N)cc2)cc(c1)Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1cc(Cl)cc(c1)Oc1c(C)cc(cc1C)C#N
• InChI: InChI=1S/C22H16ClN3O/c1-14-7-17(13-25)8-15(2)22(14)27-21-10-18(23)9-20(11-21)26-19-5-3-16(12-24)4-6-19/h3-11,26H,1-2H3
• InChIKey: GOFGCEQUUWDIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-chloro-5-[(4-cyanophenyl)amino]phenoxy}-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-{3-chloro-5-[(4-cyanophenyl)amino]phenoxy}-3,5-dimethylbenzonitrile
• Synonyms: 4-{3-Chloro-5-[(4-cyanophenyl)amino]phenoxy}-3,5-dimethylbenzonitrile

Database IDs

• MDL Number: MFCD16710267
• PubChem SID: 162056550
• PubChem CID: 51072021

CALCULATED PROPERTIES

• Acid pKa: 17.341635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2565384
• LogD (pH = 7.4): 6.2565384
• Log P: 6.2565384
• Molar Refractivity: 107.1154 cm^3
• Polarizability: 40.441998 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 278 - 280 °C; 278-280°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%