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Home > Fluorides > 1261880-87-8
1261880-87-8 | Benzoic acid, 4-iodo-3-(trifluoromethyl)-, methyl ester
CAS No: 1261880-87-8 Catalog No: AG000S36 MDL No:
Product Description
Catalog Number:
AG000S36
Chemical Name:
Benzoic acid, 4-iodo-3-(trifluoromethyl)-, methyl ester
CAS Number:
1261880-87-8
Molecular Formula:
C9H6F3IO2
Molecular Weight:
330.0424
IUPAC Name:
methyl 4-iodo-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H6F3IO2/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4H,1H3
InChI Key:
QUHBVHFIZYIFAP-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(F)(F)F)I
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.936g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.045g/mol
Monoisotopic Mass:
329.936g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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