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1306763-54-1 | Benzoic acid, 3-cyano-5-(trifluoromethoxy)-, methyl ester
CAS No: 1306763-54-1 Catalog No: AG000USG MDL No:
Product Description
Catalog Number:
AG000USG
Chemical Name:
Benzoic acid, 3-cyano-5-(trifluoromethoxy)-, methyl ester
CAS Number:
1306763-54-1
Molecular Formula:
C10H6F3NO3
Molecular Weight:
245.1547
IUPAC Name:
methyl 3-cyano-5-(trifluoromethoxy)benzoate
InChI:
InChI=1S/C10H6F3NO3/c1-16-9(15)7-2-6(5-14)3-8(4-7)17-10(11,12)13/h2-4H,1H3
InChI Key:
VZIVNYYTGNAFEA-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1)C(=O)OC)OC(F)(F)F
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.03g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.157g/mol
Monoisotopic Mass:
245.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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