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116140-89-7 | 3-Buten-2-one, 1,1,1-trichloro-4-hydroxy-, (Z)- (9CI)
CAS No: 116140-89-7 Catalog No: AG000BQ1 MDL No:
Product Description
Catalog Number:
AG000BQ1
Chemical Name:
3-Buten-2-one, 1,1,1-trichloro-4-hydroxy-, (Z)- (9CI)
CAS Number:
116140-89-7
Molecular Formula:
C4H3Cl3O2
Molecular Weight:
189.4244
IUPAC Name:
1,1,1-trichloro-4-hydroxybut-3-en-2-one
InChI:
InChI=1S/C4H3Cl3O2/c5-4(6,7)3(9)1-2-8/h1-2,8H
InChI Key:
GSSWHMKFRXFMMX-UHFFFAOYSA-N
SMILES:
O/C=C\C(=O)C(Cl)(Cl)Cl
Properties
Complexity:
135
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.92g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
189.416g/mol
Monoisotopic Mass:
187.92g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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