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140477-38-9 | Benzoic acid, 2,3,5,6-tetramethyl-4-(2-phenylethynyl)-
CAS No: 140477-38-9 Catalog No: AG001CI1 MDL No:
Product Description
Catalog Number:
AG001CI1
Chemical Name:
Benzoic acid, 2,3,5,6-tetramethyl-4-(2-phenylethynyl)-
CAS Number:
140477-38-9
Molecular Formula:
C19H18O2
Molecular Weight:
278.3450
IUPAC Name:
2,3,5,6-tetramethyl-4-(2-phenylethynyl)benzoic acid
InChI:
InChI=1S/C19H18O2/c1-12-14(3)18(19(20)21)15(4)13(2)17(12)11-10-16-8-6-5-7-9-16/h5-9H,1-4H3,(H,20,21)
InChI Key:
INVSKKCPWDDJPO-UHFFFAOYSA-N
SMILES:
Cc1c(C#Cc2ccccc2)c(C)c(c(c1C)C(=O)O)C
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.131g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.351g/mol
Monoisotopic Mass:
278.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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