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3585-88-4 molecular structure
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N-tert-butyl-1-(4-nitrophenyl)methanimine oxide

ChemBase ID: 138166
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
CC(C)(C)/[N+](=C/c1ccc(cc1)[N+](=O)[O-])/[O-]
Canonical SMILES:
CC(/[N+](=C/c1ccc(cc1)[N+](=O)[O-])/[O-])(C)C
InChI:
InChI=1S/C11H14N2O3/c1-11(2,3)12(14)8-9-4-6-10(7-5-9)13(15)16/h4-8H,1-3H3
InChIKey:
PITQLPMGJWCDRA-UHFFFAOYSA-N

Cite this record

CBID:138166 http://www.chembase.cn/molecule-138166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butyl-1-(4-nitrophenyl)methanimine oxide
IUPAC Traditional name
P-nitrophenyl-N-T-butylnitrone
Synonyms
N-tert-Butyl-α-(4-nitrophenyl)nitrone
CAS Number
3585-88-4
MDL Number
MFCD00064585
PubChem SID
162232424
PubChem CID
5885397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
310654 external link Add to cart Please log in.
Data Source Data ID
PubChem 5885397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5992696  LogD (pH = 7.4) 2.5992699 
Log P 2.5992699  Molar Refractivity 64.1832 cm3
Polarizability 22.69155 Å3 Polar Surface Area 74.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-149 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
O2NC6H4CH=N(O)C(CH3)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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