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22977-45-3 | Heptanoic acid, 7-chloro-3-oxo-, methyl ester
CAS No: 22977-45-3 Catalog No: AG002LRH MDL No:
Product Description
Catalog Number:
AG002LRH
Chemical Name:
Heptanoic acid, 7-chloro-3-oxo-, methyl ester
CAS Number:
22977-45-3
Molecular Formula:
C8H13ClO3
Molecular Weight:
192.6400
IUPAC Name:
methyl 7-chloro-3-oxoheptanoate
InChI:
InChI=1S/C8H13ClO3/c1-12-8(11)6-7(10)4-2-3-5-9/h2-6H2,1H3
InChI Key:
QHKVMRWBNYGDEH-UHFFFAOYSA-N
SMILES:
ClCCCCC(=O)CC(=O)OC
Properties
Complexity:
156
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.055g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.639g/mol
Monoisotopic Mass:
192.055g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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