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CAS 1217366-74-9

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CHEMISTRY

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Also known as: 1217366-74-9, 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile, Zj5rb3k89t, Benzonitrile, 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]-, Benzonitrile, 4-(4-bromo-3-(1,3-dioxolan-2-yl)phenoxy)-, Unii-zj5rb3k89t

Molecular Formula

C₁₆H₁₂BrNO₃

Molecular Weight

346.17 g/mol

InChI Key

LYBDMDIHPQNASE-UHFFFAOYSA-N

FDA UNII

ZJ5RB3K89T

CAS 1217366-74-9

1 2D Structure

CAS 1217366-74-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile

2.1.2 InChI

InChI=1S/C16H12BrNO3/c17-15-6-5-13(9-14(15)16-19-7-8-20-16)21-12-3-1-11(10-18)2-4-12/h1-6,9,16H,7-8H2

2.1.3 InChI Key

LYBDMDIHPQNASE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COC(O1)C2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br

2.2 Other Identifiers

2.2.1 UNII

ZJ5RB3K89T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1217366-74-9

2. 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]benzonitrile

3. Zj5rb3k89t

4. Benzonitrile, 4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]-

5. Benzonitrile, 4-(4-bromo-3-(1,3-dioxolan-2-yl)phenoxy)-

6. Unii-zj5rb3k89t

7. Schembl21241613

8. Mfcd28134561

9. Akos024464475

10. Ds-3217

11. Ac-30402

12. Cs-0157442

13. Ft-0746726

14. D82913

15. A857459

2.4 Create Date

2014-12-03

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂BrNO₃
Molecular Weight	346.17 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.5
Heavy Atom Count	21
Formal Charge	0
Complexity	382
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

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