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115754-20-6 | Benzoic acid, 3-chloro-4-(trifluoromethyl)-
CAS No: 115754-20-6 Catalog No: AG000GU3 MDL No:MFCD04972755
Product Description
Catalog Number:
AG000GU3
Chemical Name:
Benzoic acid, 3-chloro-4-(trifluoromethyl)-
CAS Number:
115754-20-6
Molecular Formula:
C8H4ClF3O2
Molecular Weight:
224.5644
MDL Number:
MFCD04972755
IUPAC Name:
3-chloro-4-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C8H4ClF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChI Key:
UDXPRKSPAZWHQN-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)Cl)C(F)(F)F
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.985g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.563g/mol
Monoisotopic Mass:
223.985g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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