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13001-71-3 | 2-Butenoic acid, 4,4,4-trichloro-, ethyl ester
CAS No: 13001-71-3 Catalog No: AG000TWK MDL No:
Product Description
Catalog Number:
AG000TWK
Chemical Name:
2-Butenoic acid, 4,4,4-trichloro-, ethyl ester
CAS Number:
13001-71-3
Molecular Formula:
C6H7Cl3O2
Molecular Weight:
217.4776
IUPAC Name:
ethyl (Z)-4,4,4-trichlorobut-2-enoate
InChI:
InChI=1S/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3-
InChI Key:
IZIBACDHNNVHQA-ARJAWSKDSA-N
SMILES:
CCOC(=O)C=CC(Cl)(Cl)Cl
NSC Number:
53872
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
215.951g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.47g/mol
Monoisotopic Mass:
215.951g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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