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Also known as: 2227126-09-0, Schembl20568243, Unii-9p8w35947u, 9p8w35947u, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)benzonitrile, Benzonitrile, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)-
Molecular Formula
C16H12BrNO3
Molecular Weight
346.17  g/mol
InChI Key
LESJMARECHWSBI-UHFFFAOYSA-N

CAS 2227126-09-0
1 2D Structure

CAS 2227126-09-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-bromo-5-(4-cyanophenoxy)phenyl]methyl acetate
2.1.2 InChI
InChI=1S/C16H12BrNO3/c1-11(19)20-10-13-8-15(6-7-16(13)17)21-14-4-2-12(9-18)3-5-14/h2-8H,10H2,1H3
2.1.3 InChI Key
LESJMARECHWSBI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)OCC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2227126-09-0

2. Schembl20568243

3. Unii-9p8w35947u

4. 9p8w35947u

5. 4-(3-((acetyloxy)methyl)-4-bromophenoxy)benzonitrile

6. Benzonitrile, 4-(3-((acetyloxy)methyl)-4-bromophenoxy)-

2.3 Create Date
2018-12-15
3 Chemical and Physical Properties
Molecular Weight 346.17 g/mol
Molecular Formula C16H12BrNO3
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass345.00006 g/mol
Monoisotopic Mass345.00006 g/mol
Topological Polar Surface Area59.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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