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100304-79-8 | Butanoic acid, 3-oxo-, 3-chloropropyl ester
CAS No: 100304-79-8 Catalog No: AG0001JX MDL No:
Product Description
Catalog Number:
AG0001JX
Chemical Name:
Butanoic acid, 3-oxo-, 3-chloropropyl ester
CAS Number:
100304-79-8
Molecular Formula:
C7H11ClO3
Molecular Weight:
178.6134
IUPAC Name:
3-chloropropyl 3-oxobutanoate
InChI:
InChI=1S/C7H11ClO3/c1-6(9)5-7(10)11-4-2-3-8/h2-5H2,1H3
InChI Key:
PRMNESORVLFXBR-UHFFFAOYSA-N
SMILES:
ClCCCOC(=O)CC(=O)C
Properties
Complexity:
145
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.04g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.612g/mol
Monoisotopic Mass:
178.04g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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