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131379-34-5 | [1,1'-Biphenyl]-3-carboxylic acid, 4'-cyano-, ethyl ester
CAS No: 131379-34-5 Catalog No: AG000W1U MDL No:
Product Description
Catalog Number:
AG000W1U
Chemical Name:
[1,1'-Biphenyl]-3-carboxylic acid, 4'-cyano-, ethyl ester
CAS Number:
131379-34-5
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
ethyl 3-(4-cyanophenyl)benzoate
InChI:
InChI=1S/C16H13NO2/c1-2-19-16(18)15-5-3-4-14(10-15)13-8-6-12(11-17)7-9-13/h3-10H,2H2,1H3
InChI Key:
KPLMOZNBQVTKCS-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)c1ccc(cc1)C#N
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.095g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.285g/mol
Monoisotopic Mass:
251.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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