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22179-86-8 molecular structure
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N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide

ChemBase ID: 99656
Molecular Formular: C8H7F3N2O
Molecular Mass: 204.1491896
Monoisotopic Mass: 204.05104751
SMILES and InChIs

SMILES:
N/C(=N\O)/c1ccc(cc1)C(F)(F)F
Canonical SMILES:
O/N=C(/c1ccc(cc1)C(F)(F)F)\N
InChI:
InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
InChIKey:
QCVFLUSIBKAKPC-UHFFFAOYSA-N

Cite this record

CBID:99656 http://www.chembase.cn/molecule-99656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
(Z)-N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
IUPAC Traditional name
N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide
(Z)-N'-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
Synonyms
4-(Trifluoromethyl)benzamidoxime 97%
N-Hydroxy-4-(trifluoromethyl)benzamidine
4-(Trifluoromethyl)benzamidoxime
N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide
N'-hydroxy-4-(trifluoromethyl)benzimidamide
N-羟基-4-三氟甲基苯甲脒
4-(三氟甲基)苄胺肟
CAS Number
22179-86-8
184778-31-2
MDL Number
MFCD00053042
PubChem SID
24878638
162085919
PubChem CID
9581576

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.80773  H Acceptors
H Donor LogD (pH = 5.5) 0.8052833 
LogD (pH = 7.4) 1.5982033  Log P 1.768381 
Molar Refractivity 45.0539 cm3 Polarizability 15.931272 Å3
Polar Surface Area 58.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121°C expand Show data source
125-130 °C(lit.) expand Show data source
Storage Warning
Irritant 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
90% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4C(=NOH)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542822 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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