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113976-82-2 | 3-Cyclobutene-1,2-dione, 3-methoxy-4-(2-phenylethynyl)-
CAS No: 113976-82-2 Catalog No: AG000A8Y MDL No:
Product Description
Catalog Number:
AG000A8Y
Chemical Name:
3-Cyclobutene-1,2-dione, 3-methoxy-4-(2-phenylethynyl)-
CAS Number:
113976-82-2
Molecular Formula:
C13H8O3
Molecular Weight:
212.2008
IUPAC Name:
3-methoxy-4-(2-phenylethynyl)cyclobut-3-ene-1,2-dione
InChI:
InChI=1S/C13H8O3/c1-16-13-10(11(14)12(13)15)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChI Key:
VYGRGZSBTQUXQE-UHFFFAOYSA-N
SMILES:
COC1=C(C(=O)C1=O)C#Cc1ccccc1
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.047g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.204g/mol
Monoisotopic Mass:
212.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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