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Home > Fluorides > 1233243-95-2
1233243-95-2 | Benzoic acid, 4-cyano-3-(trifluoromethyl)-, methyl ester
CAS No: 1233243-95-2 Catalog No: AG000KBX MDL No:
Product Description
Catalog Number:
AG000KBX
Chemical Name:
Benzoic acid, 4-cyano-3-(trifluoromethyl)-, methyl ester
CAS Number:
1233243-95-2
Molecular Formula:
C10H6F3NO2
Molecular Weight:
229.1553
IUPAC Name:
methyl 4-cyano-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C10H6F3NO2/c1-16-9(15)6-2-3-7(5-14)8(4-6)10(11,12)13/h2-4H,1H3
InChI Key:
JUWUUEYPNQOKCX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(F)(F)F)C#N
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.035g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.158g/mol
Monoisotopic Mass:
229.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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