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132758-14-6 | 2-Butenoic acid, 2,4,4-trichloro-3-formyl-, methyl ester
CAS No: 132758-14-6 Catalog No: AG00114D MDL No:
Product Description
Catalog Number:
AG00114D
Chemical Name:
2-Butenoic acid, 2,4,4-trichloro-3-formyl-, methyl ester
CAS Number:
132758-14-6
Molecular Formula:
C6H5Cl3O3
Molecular Weight:
231.4611
IUPAC Name:
methyl 2,4,4-trichloro-3-formylbut-2-enoate
InChI:
InChI=1S/C6H5Cl3O3/c1-12-6(11)4(7)3(2-10)5(8)9/h2,5H,1H3
InChI Key:
OTLBNQJDELVRQB-UHFFFAOYSA-N
SMILES:
COC(=O)C(=C(C(Cl)Cl)C=O)Cl
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.93g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.453g/mol
Monoisotopic Mass:
229.93g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
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