S-(-)-A-METHYLBENZYL ISOCYANATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30932845

Structure

InChI Key JJSCUXAFAJEQGB-QMMMGPOBSA-N
Smiles O=C=NC(C=1C=CC=CC1)C
InChI
InChI=1/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NO
Molecular Weight 147.07
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.43
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 14649-03-7
NORMAN SUSDAT
PubChem 2724173
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