CAS 80407-68-7

1 2D Structure

CAS 80407-68-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-bis(2-methoxyethoxy)benzonitrile

2.1.2 InChI

InChI=1S/C13H17NO4/c1-15-5-7-17-12-4-3-11(10-14)9-13(12)18-8-6-16-2/h3-4,9H,5-8H2,1-2H3

2.1.3 InChI Key

KTOCATSUCSJPCT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCCOC1=C(C=C(C=C1)C#N)OCCOC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 80407-68-7

2. Schembl481979

3. Dtxsid80581645

4. Amy22068

5. Akos016012558

6. Cs-0455854

7. Ft-0694093

8. F19677

9. A851910

10. J-511118

11. Benzonitrile, 3,4-bis(2-methoxyethoxy)-; 3,4-bis(2-methoxyethoxy)benzonitrile; 3,4-(2-methoxyethoxy)benzonitrile; 3,4-di(2-methoxyethoxy)benzonitrile

2.3 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₄
Molecular Weight	251.28 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	60.7
Heavy Atom Count	18
Formal Charge	0
Complexity	263
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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