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893733-96-5 | Methyl 4'-(cyanomethyl)[1,1'-biphenyl]-3-carboxylate
CAS No: 893733-96-5 Catalog No: AG01F8N3 MDL No:
Product Description
Catalog Number:
AG01F8N3
Chemical Name:
Methyl 4'-(cyanomethyl)[1,1'-biphenyl]-3-carboxylate
CAS Number:
893733-96-5
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
methyl 3-[4-(cyanomethyl)phenyl]benzoate
InChI:
InChI=1S/C16H13NO2/c1-19-16(18)15-4-2-3-14(11-15)13-7-5-12(6-8-13)9-10-17/h2-8,11H,9H2,1H3
InChI Key:
GAYQMTLMNCHELZ-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)c1cccc(c1)C(=O)OC
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:
3.7
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