1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-bromo-3-(methoxymethoxymethyl)phenoxy]benzonitrile

2.1.2 InChI

InChI=1S/C16H14BrNO3/c1-19-11-20-10-13-8-15(6-7-16(13)17)21-14-4-2-12(9-18)3-5-14/h2-8H,10-11H2,1H3

2.1.3 InChI Key

QAAOKUXSTGHCIQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCOCC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 947162-14-3

2. 4-[4-bromo-3-[(methoxymethoxy)methyl]phenoxy]benzonitrile

3. Schembl594828

4. Db-106520

5. A857669

6. 2-bromo-5-(4-cyanophenoxy)-1-(methoxymethoxymethyl)benzene

7. 2-bromo-5-(4-cyanophenoxy)-1-(methoxymethoxy Methyl)benzene

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄BrNO₃
Molecular Weight	348.19 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	347.01571 g/mol
Monoisotopic Mass	347.01571 g/mol
Topological Polar Surface Area	51.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	349
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 947162-14-3