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113816-36-7 | Propanoic acid, 2-bromo-3,3,3-trifluoro-, methyl ester
CAS No: 113816-36-7 Catalog No: AG0009S9 MDL No:MFCD04038319
Product Description
Catalog Number:
AG0009S9
Chemical Name:
Propanoic acid, 2-bromo-3,3,3-trifluoro-, methyl ester
CAS Number:
113816-36-7
Molecular Formula:
C4H4BrF3O2
Molecular Weight:
220.9726
MDL Number:
MFCD04038319
IUPAC Name:
methyl 2-bromo-3,3,3-trifluoropropanoate
InChI:
InChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
InChI Key:
BFNLYVZMYOKODI-UHFFFAOYSA-N
SMILES:
COC(=O)C(C(F)(F)F)Br
Properties
Complexity:
133
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.935g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.973g/mol
Monoisotopic Mass:
219.935g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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