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80418-67-3 | Octanoic acid, 5-chloro-, chloromethyl ester
CAS No: 80418-67-3 Catalog No: AG005AUX MDL No:
Product Description
Catalog Number:
AG005AUX
Chemical Name:
Octanoic acid, 5-chloro-, chloromethyl ester
CAS Number:
80418-67-3
Molecular Formula:
C9H16Cl2O2
Molecular Weight:
227.1281
IUPAC Name:
chloromethyl 5-chlorooctanoate
InChI:
InChI=1S/C9H16Cl2O2/c1-2-4-8(11)5-3-6-9(12)13-7-10/h8H,2-7H2,1H3
InChI Key:
JUVOKRBZTUYKPF-UHFFFAOYSA-N
SMILES:
CCCC(CCCC(=O)OCCl)Cl
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.053g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.125g/mol
Monoisotopic Mass:
226.053g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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