2-(2,4-dichlorophenoxy)benzonitrile

• ChemBase ID: 81178
• Molecular Formular: C13H7Cl2NO
• Molecular Mass: 264.10678
• Monoisotopic Mass: 262.99046921
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H7Cl2NO/c14-10-5-6-13(11(15)7-10)17-12-4-2-1-3-9(12)8-16/h1-7H
• InChIKey: UTLUAJUFCRYPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)benzonitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)benzonitrile
• Synonyms: 2-(2,4-dichlorophenoxy)benzonitrile

Database IDs

• CAS Number: 175136-80-8
• MDL Number: MFCD00052459
• PubChem SID: 162068297
• PubChem CID: 2777020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.537719
• LogD (pH = 7.4): 4.537719
• Log P: 4.537719
• Molar Refractivity: 67.63 cm^3
• Polarizability: 26.250774 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true