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127244-97-7 | 2-Furanacetic acid, α,2,4-trichloro-2,3-dihydro-3-oxo-5-phenyl-, methyl ester (9CI)
CAS No: 127244-97-7 Catalog No: AG000WT1 MDL No:
Product Description
Catalog Number:
AG000WT1
Chemical Name:
2-Furanacetic acid, α,2,4-trichloro-2,3-dihydro-3-oxo-5-phenyl-, methyl ester (9CI)
CAS Number:
127244-97-7
Molecular Formula:
C13H9Cl3O4
Molecular Weight:
335.5672
IUPAC Name:
methyl 2-chloro-2-(2,4-dichloro-3-oxo-5-phenylfuran-2-yl)acetate
InChI:
InChI=1S/C13H9Cl3O4/c1-19-12(18)10(15)13(16)11(17)8(14)9(20-13)7-5-3-2-4-6-7/h2-6,10H,1H3
InChI Key:
QXDNHAANCASTGJ-UHFFFAOYSA-N
SMILES:
COC(=O)C(C1(Cl)OC(=C(C1=O)Cl)c1ccccc1)Cl
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.957g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.561g/mol
Monoisotopic Mass:
333.957g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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