2-(2,6-dichlorophenoxy)acetonitrile

• ChemBase ID: 86530
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: N#CCOc1c(cccc1Cl)Cl
• Canonical SMILES: N#CCOc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-6-2-1-3-7(10)8(6)12-5-4-11/h1-3H,5H2
• InChIKey: LVLKWYRHTDZICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2,6-dichlorophenoxy)acetonitrile
• Synonyms: 2-(2,6-dichlorophenoxy)acetonitrile

Database IDs

• CAS Number: 21244-78-0
• MDL Number: MFCD00084998
• PubChem SID: 162073646
• PubChem CID: 2799245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.559596
• LogD (pH = 7.4): 2.559596
• Log P: 2.559596
• Molar Refractivity: 47.1947 cm^3
• Polarizability: 18.389286 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true