4-(bromomethyl)-3-iodobenzonitrile

• ChemBase ID: 88385
• Molecular Formular: C8H5BrIN
• Molecular Mass: 321.94047
• Monoisotopic Mass: 320.86500917
• SMILES: N#Cc1cc(c(cc1)CBr)I
• Canonical SMILES: N#Cc1ccc(c(c1)I)CBr
• InChI: InChI=1S/C8H5BrIN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
• InChIKey: WTPXWARAYTYZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-iodobenzonitrile
• IUPAC Traditional name: 4-(bromomethyl)-3-iodobenzonitrile
• Synonyms: 4-Cyano-2-iodobenzyl bromide; 4-(Bromomethyl)-3-iodobenzonitrile

Database IDs

• CAS Number: 182287-63-4
• MDL Number: MFCD16872046
• PubChem SID: 162075344
• PubChem CID: 22476095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5310237
• LogD (pH = 7.4): 3.5310237
• Log P: 3.5310237
• Molar Refractivity: 57.9925 cm^3
• Polarizability: 22.118343 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold