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85103-27-1 | 2-Butenoic acid, 3-chloro-2-formyl-, ethyl ester
CAS No: 85103-27-1 Catalog No: AG004REK MDL No:
Product Description
Catalog Number:
AG004REK
Chemical Name:
2-Butenoic acid, 3-chloro-2-formyl-, ethyl ester
CAS Number:
85103-27-1
Molecular Formula:
C7H9ClO3
Molecular Weight:
176.5976
IUPAC Name:
ethyl 3-chloro-2-formylbut-2-enoate
InChI:
InChI=1S/C7H9ClO3/c1-3-11-7(10)6(4-9)5(2)8/h4H,3H2,1-2H3
InChI Key:
HXIZWZRSIGKIDL-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(Cl)C)C=O
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.024g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.596g/mol
Monoisotopic Mass:
176.024g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.4
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