1-CHLORO-4-ISOPROPYL-3-NITROBENZENE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40997940

Structure

InChI Key AOTRFBGCYAXAPY-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(Cl)=CC=C1C(C)C
InChI
InChI=1/C9H10ClNO2/c1-6(2)8-4-3-7(10)5-9(8)11(12)13/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClNO2
Molecular Weight 199.04
AlogP 3.37
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 76611-16-0
NORMAN SUSDAT
PubChem 3018664
CONTENTS