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207845-32-7 | Benzoic acid, 3-(2-phenylethynyl)-, methyl ester
CAS No: 207845-32-7 Catalog No: AG002JCC MDL No:
Product Description
Catalog Number:
AG002JCC
Chemical Name:
Benzoic acid, 3-(2-phenylethynyl)-, methyl ester
CAS Number:
207845-32-7
Molecular Formula:
C16H12O2
Molecular Weight:
236.2653
IUPAC Name:
methyl 3-(2-phenylethynyl)benzoate
InChI:
InChI=1S/C16H12O2/c1-18-16(17)15-9-5-8-14(12-15)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3
InChI Key:
DIOFUMRRFPINEJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)C#Cc1ccccc1
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.27g/mol
Monoisotopic Mass:
236.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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