2-(2,4-dibromophenoxy)acetonitrile

• ChemBase ID: 42771
• Molecular Formular: C8H5Br2NO
• Molecular Mass: 290.9394
• Monoisotopic Mass: 288.87378779
• SMILES: c1cc(c(cc1Br)Br)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1Br)Br
• InChI: InChI=1S/C8H5Br2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
• InChIKey: PXGQSEACKIAASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2,4-dibromophenoxy)acetonitrile
• Synonyms: 2-(2,4-Dibromophenoxy)acetonitrile

Database IDs

• MDL Number: MFCD00464959
• PubChem SID: 162047534
• PubChem CID: 21826724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8890119
• LogD (pH = 7.4): 2.8890119
• Log P: 2.8890119
• Molar Refractivity: 52.8307 cm^3
• Polarizability: 20.487452 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%