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866825-55-0 | 4-((4-Ethynylphenyl)ethynyl)benzoic acid
CAS No: 866825-55-0 Catalog No: AG004TCR MDL No:MFCD22376626
Product Description
Catalog Number:
AG004TCR
Chemical Name:
4-((4-Ethynylphenyl)ethynyl)benzoic acid
CAS Number:
866825-55-0
Molecular Formula:
C17H10O2
Molecular Weight:
246.2601
MDL Number:
MFCD22376626
IUPAC Name:
4-[2-(4-ethynylphenyl)ethynyl]benzoic acid
InChI:
InChI=1S/C17H10O2/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(12-10-15)17(18)19/h1,3-6,9-12H,(H,18,19)
InChI Key:
IGDGMIRIOMACJD-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(cc1)C#Cc1ccc(cc1)C(=O)O
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.265g/mol
Monoisotopic Mass:
246.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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