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180035-40-9 | Benzoic acid, 2-chloro-3-iodo-5-(trifluoromethyl)-, methyl ester
CAS No: 180035-40-9 Catalog No: AG0021N7 MDL No:
Product Description
Catalog Number:
AG0021N7
Chemical Name:
Benzoic acid, 2-chloro-3-iodo-5-(trifluoromethyl)-, methyl ester
CAS Number:
180035-40-9
Molecular Formula:
C9H5ClF3IO2
Molecular Weight:
364.4875
IUPAC Name:
methyl 2-chloro-3-iodo-5-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H5ClF3IO2/c1-16-8(15)5-2-4(9(11,12)13)3-6(14)7(5)10/h2-3H,1H3
InChI Key:
CKUVTXZCQIESEG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cc(c1Cl)I)C(F)(F)F
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.897g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
364.487g/mol
Monoisotopic Mass:
363.897g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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