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115591-64-5 | Benzoic acid, 4-chloro-3-(trifluoromethyl)-, methyl ester
CAS No: 115591-64-5 Catalog No: AG000G83 MDL No:MFCD06203691
Product Description
Catalog Number:
AG000G83
Chemical Name:
Benzoic acid, 4-chloro-3-(trifluoromethyl)-, methyl ester
CAS Number:
115591-64-5
Molecular Formula:
C9H6ClF3O2
Molecular Weight:
238.5909
MDL Number:
MFCD06203691
IUPAC Name:
methyl 4-chloro-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H6ClF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
InChI Key:
GDGXIYBUDUJCEV-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(F)(F)F)Cl
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.001g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.59g/mol
Monoisotopic Mass:
238.001g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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