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13670-86-5 | Benzonitrile, 2-[2-(4-methoxyphenyl)-2-oxoethyl]-
CAS No: 13670-86-5 Catalog No: AG00128S MDL No:
Product Description
Catalog Number:
AG00128S
Chemical Name:
Benzonitrile, 2-[2-(4-methoxyphenyl)-2-oxoethyl]-
CAS Number:
13670-86-5
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
IUPAC Name:
2-[2-(4-methoxyphenyl)-2-oxoethyl]benzonitrile
InChI:
InChI=1S/C16H13NO2/c1-19-15-8-6-12(7-9-15)16(18)10-13-4-2-3-5-14(13)11-17/h2-9H,10H2,1H3
InChI Key:
CRGZWLQPHZYWGF-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)Cc1ccccc1C#N
NSC Number:
338460
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:
2.9
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