CAS 39186-58-8|2-(Bromoethyl)-2,2-diphenylacetonitrile|4-Bromo-2,2-diphenylbutanenitrile|4-bromo-2,2-diphenylbutanenitrile|4-bromo-2,2-diphenylbutanenitrile|4-Bromo-2,2-diphenylbutyronitrile|4-溴-2,...

General Information

Structure

Molecular Formula

C₁₆H₁₄BrN

Molecular Mass

300.19306

Exact Mass

299.03096145

Charge

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

Canonic Smiles

BrCCC(c1ccccc1)(c1ccccc1)C#N

Isomeric Smiles

C(#N)C(CCBr)(c1ccccc1)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.4497247

LogD (pH = 7.4)

4.4497247

Log P

4.4497247

Molar Refractivity

88.574

Polarizability

29.689915

Polar Surface Area

23.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-(Bromoethyl)-2,2-diphenylacetonitrile4-Bromo-2,2-diphenylbutanenitrile4-Bromo-2,2-diphenylbutyronitrile4-溴-2,2-二苯基丁腈4-Bromo-2,2-diphenylbutyronitrile2,2-Diphenyl-4-bromobutyronitrile1-Bromo-3,3-diphenyl-3-cyanopropane4-溴-2,2-二苯丁腈NSC 806883-Cyano-3,3-diphenylpropyl Bromide

IUPAC Traditional name

4-bromo-2,2-diphenylbutanenitrile

IUPAC name

4-bromo-2,2-diphenylbutanenitrile

Names and Identifiers

Registration numbers

CAS Number

39186-58-8

MDL Number

MFCD00001845

PubChem SID

16203570524891911