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15256-07-2 molecular structure
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O-{[3-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride

ChemBase ID: 40221
Molecular Formular: C8H9ClF3NO
Molecular Mass: 227.6113696
Monoisotopic Mass: 227.03247625
SMILES and InChIs

SMILES:
c1(cc(CON)ccc1)C(F)(F)F.Cl
Canonical SMILES:
NOCc1cccc(c1)C(F)(F)F.Cl
InChI:
InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-3-1-2-6(4-7)5-13-12;/h1-4H,5,12H2;1H
InChIKey:
DXEDFEUKJRKFOV-UHFFFAOYSA-N

Cite this record

CBID:40221 http://www.chembase.cn/molecule-40221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
O-{[3-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
IUPAC Traditional name
O-{[3-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
Synonyms
1-[(Aminooxy)methyl]-3-(trifluoromethyl)benzene hydrochloride
3-[(Aminooxy)methyl]benzotrifluoride hydrochloride
1-[(Aminooxy)methyl]-3-(trifluoromethyl)benzene hydrochloride
O-[3-(Trifluoromethyl)benzyl]hydroxylamine hydrochloride
CAS Number
15256-07-2
MDL Number
MFCD01114571
PubChem SID
162044984
PubChem CID
203812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 203812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2262259  LogD (pH = 7.4) 2.2396126 
Log P 2.239786  Molar Refractivity 42.9173 cm3
Polarizability 15.569482 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 - 170 °C expand Show data source
160-170°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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