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20101-82-0 | Butanoic acid, 4,4,4-trichloro-3-methyl-, methyl ester
CAS No: 20101-82-0 Catalog No: AG002D5Z MDL No:
Product Description
Catalog Number:
AG002D5Z
Chemical Name:
Butanoic acid, 4,4,4-trichloro-3-methyl-, methyl ester
CAS Number:
20101-82-0
Molecular Formula:
C6H9Cl3O2
Molecular Weight:
219.4935
IUPAC Name:
methyl 4,4,4-trichloro-3-methylbutanoate
InChI:
InChI=1S/C6H9Cl3O2/c1-4(6(7,8)9)3-5(10)11-2/h4H,3H2,1-2H3
InChI Key:
DGWHQFSDXORUPU-UHFFFAOYSA-N
SMILES:
COC(=O)CC(C(Cl)(Cl)Cl)C
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.967g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.486g/mol
Monoisotopic Mass:
217.967g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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