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 Formula	C₁₆H₁₂BrNO₃
Molecular Weight	346.17 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	345.00006 g/mol
Monoisotopic Mass	345.00006 g/mol
Topological Polar Surface Area	59.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	398
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 2227126-09-0 manufacturers and suppliers on PharmaCompass