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38690-77-6 | 4-Cyanophenyl 4-butylbenzoate
CAS No: 38690-77-6 Catalog No: AG003L9B MDL No:MFCD00001816
Product Description
Catalog Number:
AG003L9B
Chemical Name:
4-Cyanophenyl 4-butylbenzoate
CAS Number:
38690-77-6
Molecular Formula:
C18H17NO2
Molecular Weight:
279.3331
MDL Number:
MFCD00001816
IUPAC Name:
(4-cyanophenyl) 4-butylbenzoate
InChI:
InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
InChI Key:
XQRFASOUJIKXRE-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
EC Number:
254-085-6
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.126g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.339g/mol
Monoisotopic Mass:
279.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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