1-(bromomethyl)-4-isocyanobenzene

• ChemBase ID: 165010
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: c1c(ccc(c1)CBr)[N+]#[C-]
• Canonical SMILES: BrCc1ccc(cc1)[N+]#[C-]
• InChI: InChI=1S/C8H6BrN/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2
• InChIKey: FKQDVXKCPSKZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-isocyanobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-isocyanobenzene
• Synonyms: 4-(Bromomethyl)benzonitrile; α-Bromo-p-tolylnitrile; α-Bromo-p-tolunitrile; p-(Bromomethyl)benzonitrile; NSC 95792; 4-Cyanobenzyl Bromide

Database IDs

• CAS Number: 17201-43-3
• PubChem SID: 162259143
• PubChem CID: 22958631

CALCULATED PROPERTIES

• Acid pKa: 16.630047
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.4722868
• LogD (pH = 7.4): 0.4722868
• Log P: 0.4722868
• Molar Refractivity: 52.7898 cm^3
• Polarizability: 17.008009 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 114-116°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C962300

A benzyl halide as postemergence herbicides.

REFERENCES

• Singer, G.M., et al.: J. Med. Chem., 26, 309 (1983)