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13050-59-4 | Benzoic acid, 3,4-dichloro-, butyl ester
CAS No: 13050-59-4 Catalog No: AG000UII MDL No:
Product Description
Catalog Number:
AG000UII
Chemical Name:
Benzoic acid, 3,4-dichloro-, butyl ester
CAS Number:
13050-59-4
Molecular Formula:
C11H12Cl2O2
Molecular Weight:
247.1178
IUPAC Name:
butyl 3,4-dichlorobenzoate
InChI:
InChI=1S/C11H12Cl2O2/c1-2-3-6-15-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChI Key:
UCRKKARYPUKFGN-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(c(c1)Cl)Cl
NSC Number:
8226
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.115g/mol
Monoisotopic Mass:
246.021g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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