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3702-98-5 | 4,4,4-TRICHLOROACETOACETIC ACID ETHYL ESTER
CAS No: 3702-98-5 Catalog No: AG003KCQ MDL No:MFCD00043329
Product Description
Catalog Number:
AG003KCQ
Chemical Name:
4,4,4-TRICHLOROACETOACETIC ACID ETHYL ESTER
CAS Number:
3702-98-5
Molecular Formula:
C6H7Cl3O3
Molecular Weight:
233.4770
MDL Number:
MFCD00043329
IUPAC Name:
ethyl 4,4,4-trichloro-3-oxobutanoate
InChI:
InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChI Key:
XGIRWPYENXRJMZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)C(Cl)(Cl)Cl
EC Number:
223-041-8
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.946g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.469g/mol
Monoisotopic Mass:
231.946g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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