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139780-44-2 | 1-Pentanol, 4,5-dichloro-4,5,5-trifluoro-2-iodo-, 1-acetate
CAS No: 139780-44-2 Catalog No: AG001BP1 MDL No:
Product Description
Catalog Number:
AG001BP1
Chemical Name:
1-Pentanol, 4,5-dichloro-4,5,5-trifluoro-2-iodo-, 1-acetate
CAS Number:
139780-44-2
Molecular Formula:
C7H8Cl2F3IO2
Molecular Weight:
378.9429
IUPAC Name:
acetic acid;4,5-dichloro-4,5,5-trifluoro-2-iodopentan-1-ol
InChI:
InChI=1S/C5H6Cl2F3IO.C2H4O2/c6-4(8,5(7,9)10)1-3(11)2-12;1-2(3)4/h3,12H,1-2H2;1H3,(H,3,4)
InChI Key:
SDWHPTQFBGZYFY-UHFFFAOYSA-N
SMILES:
IC(CC(C(Cl)(F)F)(Cl)F)COC(=O)C
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.9g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
396.954g/mol
Monoisotopic Mass:
395.9g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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