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213598-09-5 | 4-Methoxy-3-(trifluoromethyl)benzoic acid
CAS No: 213598-09-5 Catalog No: AG003LMM MDL No:MFCD01091014
Product Description
Catalog Number:
AG003LMM
Chemical Name:
4-Methoxy-3-(trifluoromethyl)benzoic acid
CAS Number:
213598-09-5
Molecular Formula:
C9H7F3O3
Molecular Weight:
220.1453
MDL Number:
MFCD01091014
IUPAC Name:
4-methoxy-3-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C9H7F3O3/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChI Key:
VNWUPESTVBTYJM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1C(F)(F)F)C(=O)O
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.035g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.147g/mol
Monoisotopic Mass:
220.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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