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MFCD01114578 molecular structure
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O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride

ChemBase ID: 40442
Molecular Formular: C8H9ClF3NO
Molecular Mass: 227.6113696
Monoisotopic Mass: 227.03247625
SMILES and InChIs

SMILES:
c1(c(CON)cccc1)C(F)(F)F.Cl
Canonical SMILES:
NOCc1ccccc1C(F)(F)F.Cl
InChI:
InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-4-2-1-3-6(7)5-13-12;/h1-4H,5,12H2;1H
InChIKey:
SWWNCDJXXYTTSY-UHFFFAOYSA-N

Cite this record

CBID:40442 http://www.chembase.cn/molecule-40442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
IUPAC Traditional name
O-{[2-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
Synonyms
1-[(Aminooxy)methyl]-2-(trifluoromethyl)benzene hydrochloride
1-[(Aminooxy)methyl]-2-(trifluoromethyl)benzene hydrochloride
2-[(Aminooxy)methyl]benzotrifluoride hydrochloride
O-[2-(Trifluoromethyl)benzyl]hydroxylamine hydrochloride
MDL Number
MFCD01114578
PubChem SID
162045205
PubChem CID
18525982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.227872  LogD (pH = 7.4) 2.2396338 
Log P 2.239786  Molar Refractivity 42.9173 cm3
Polarizability 15.569489 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
135 - 140 °C expand Show data source
135-140°C expand Show data source
Storage Warning
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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