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Home > Fluorides > 115754-21-7
115754-21-7 | Benzoic acid, 3-fluoro-4-(trifluoromethyl)-
CAS No: 115754-21-7 Catalog No: AG000GU2 MDL No:MFCD00236279
Product Description
Catalog Number:
AG000GU2
Chemical Name:
Benzoic acid, 3-fluoro-4-(trifluoromethyl)-
CAS Number:
115754-21-7
Molecular Formula:
C8H4F4O2
Molecular Weight:
208.1098
MDL Number:
MFCD00236279
IUPAC Name:
3-fluoro-4-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChI Key:
HRIHSNPFVGMAKX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)F)C(F)(F)F
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.015g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.112g/mol
Monoisotopic Mass:
208.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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