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893733-92-1 | Methyl 4'-(cyanomethyl)[1,1'-biphenyl]-4-carboxylate
CAS No: 893733-92-1 Catalog No: AG01F8N2 MDL No:
Product Description
Catalog Number:
AG01F8N2
Chemical Name:
Methyl 4'-(cyanomethyl)[1,1'-biphenyl]-4-carboxylate
CAS Number:
893733-92-1
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
methyl 4-[4-(cyanomethyl)phenyl]benzoate
InChI:
InChI=1S/C16H13NO2/c1-19-16(18)15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-11-17/h2-9H,10H2,1H3
InChI Key:
CSOVPNXTYULNQT-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)c1ccc(cc1)C(=O)OC
Properties
Complexity:
341
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:
3.6
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