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28861-29-2 | 3-Butynal, 2-oxo-4-phenyl-, one
CAS No: 28861-29-2 Catalog No: AG002WVO MDL No:
Product Description
Catalog Number:
AG002WVO
Chemical Name:
3-Butynal, 2-oxo-4-phenyl-, one
CAS Number:
28861-29-2
Molecular Formula:
C10H6N2O
Molecular Weight:
170.1674
IUPAC Name:
1-diazo-4-phenylbut-3-yn-2-one
InChI:
InChI=1S/C10H6N2O/c11-12-8-10(13)7-6-9-4-2-1-3-5-9/h1-5,8H
InChI Key:
XVNUATUUQHXAPA-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=CC(=O)C#Cc1ccccc1
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.048g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.171g/mol
Monoisotopic Mass:
170.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
19.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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