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Home Halogens 4-(2-chloro-4-methylphenoxy)butanoic acid

4-(2-chloro-4-methylphenoxy)butanoic acid

CAS No.:
40629-77-4
Catalog Number:
AG01A0XO
Molecular Formula:
C11H13ClO3
Molecular Weight:
228.6721
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Product Description
Catalog Number:
AG01A0XO
Chemical Name:
4-(2-chloro-4-methylphenoxy)butanoic acid
CAS Number:
40629-77-4
Molecular Formula:
C11H13ClO3
Molecular Weight:
228.6721
MDL Number:
MFCD16842046
IUPAC Name:
4-(2-chloro-4-methylphenoxy)butanoic acid
InChI:
InChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChI Key:
LCJRUFKEVHYJBQ-UHFFFAOYSA-N
SMILES:
OC(=O)CCCOc1ccc(cc1Cl)C
Properties
Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.055g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
228.672g/mol
Monoisotopic Mass:
228.055g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Literature
Title Journal
Pesticides in surface drinking-water supplies of the northern Great Plains. Environmental health perspectives 20070801
Properties