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Home > Fluorides > 117186-02-4
117186-02-4 | Benzoic acid, 3-methyl-5-(trifluoromethyl)-
CAS No: 117186-02-4 Catalog No: AG000DVO MDL No:MFCD01631590
Product Description
Catalog Number:
AG000DVO
Chemical Name:
Benzoic acid, 3-methyl-5-(trifluoromethyl)-
CAS Number:
117186-02-4
Molecular Formula:
C9H7F3O2
Molecular Weight:
204.1459
MDL Number:
MFCD01631590
IUPAC Name:
3-methyl-5-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C9H7F3O2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChI Key:
QJSRENHDYMAJIL-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1)C(F)(F)F)C(=O)O
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.04g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.148g/mol
Monoisotopic Mass:
204.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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