4-bromo-2,2-diphenylbutanenitrile

• ChemBase ID: 69980
• Molecular Formular: C16H14BrN
• Molecular Mass: 300.19306
• Monoisotopic Mass: 299.03096145
• SMILES: C(#N)C(CCBr)(c1ccccc1)c1ccccc1
• Canonical SMILES: BrCCC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
• InChIKey: IGYSFJHVFHNOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-bromo-2,2-diphenylbutanenitrile
• Synonyms: 1-Bromo-3,3-diphenyl-3-cyanopropane; 2,2-Diphenyl-4-bromobutyronitrile; 3-Cyano-3,3-diphenylpropyl Bromide; NSC 80688; 4-Bromo-2,2-diphenylbutyronitrile; 2-(Bromoethyl)-2,2-diphenylacetonitrile; 4-Bromo-2,2-diphenylbutanenitrile; 4-Bromo-2,2-diphenylbutyronitrile; 4-溴-2,2-二苯丁腈; 4-溴-2,2-二苯基丁腈

Database IDs

• CAS Number: 39186-58-8
• EC Number: 254-337-5
• MDL Number: MFCD00001845
• Beilstein Number: 1684952
• PubChem SID: 162035705; 24891911
• PubChem CID: 96575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4497247
• LogD (pH = 7.4): 4.4497247
• Log P: 4.4497247
• Molar Refractivity: 88.574 cm^3
• Polarizability: 29.689915 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 59-61°C; 67-69 °C(lit.); 67-69°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Toxic; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: BrCH2CH2C(C6H5)2CN

DETAILS

Sigma Aldrich - B65004

Packaging
25 g in glass bottle

Toronto Research Chemicals - B684205

Reagent used in the prepration of neurological antagonists.

REFERENCES

• Hou, X., et al.: Bioorg. Med. Chem. Lett., 16, 4214 (2006)
• Lazarova, N., et al.: J. Med. Chem., 51, 6034 (2006)