2-(4-bromo-2-chlorophenoxy)acetonitrile

• ChemBase ID: 43072
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: c1cc(c(cc1Br)Cl)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H5BrClNO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
• InChIKey: ZIYJCXGUCZBOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-2-chlorophenoxy)acetonitrile
• Synonyms: 2-(4-Bromo-2-chlorophenoxy)acetonitrile

Database IDs

• MDL Number: MFCD09152774
• PubChem SID: 162047835
• PubChem CID: 20480837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.724304
• LogD (pH = 7.4): 2.724304
• Log P: 2.724304
• Molar Refractivity: 50.0127 cm^3
• Polarizability: 19.389376 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%