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667412-84-2 molecular structure
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2-[4-(propan-2-yl)phenoxy]propanehydrazide

ChemBase ID: 27205
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
C(=O)(C(Oc1ccc(cc1)C(C)C)C)NN
Canonical SMILES:
NNC(=O)C(Oc1ccc(cc1)C(C)C)C
InChI:
InChI=1S/C12H18N2O2/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(15)14-13/h4-9H,13H2,1-3H3,(H,14,15)
InChIKey:
BIIGHQRXOSJTAP-UHFFFAOYSA-N

Cite this record

CBID:27205 http://www.chembase.cn/molecule-27205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(propan-2-yl)phenoxy]propanehydrazide
IUPAC Traditional name
2-(4-isopropylphenoxy)propanehydrazide
Synonyms
2-(4-Isopropylphenoxy)propanohydrazide
CAS Number
667412-84-2
MDL Number
MFCD03423132
PubChem SID
160990512
PubChem CID
5018791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5018791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.519475  H Acceptors
H Donor LogD (pH = 5.5) 2.0025153 
LogD (pH = 7.4) 2.0038924  Log P 2.003913 
Molar Refractivity 63.5968 cm3 Polarizability 24.607832 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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