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74467-00-8 molecular structure
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(E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine

ChemBase ID: 44337
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
c1(ccccc1/C=N/O)C(F)(F)F
Canonical SMILES:
O/N=C/c1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-5,13H/b12-5+
InChIKey:
GBZLIAANNYDSOB-LFYBBSHMSA-N

Cite this record

CBID:44337 http://www.chembase.cn/molecule-44337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
IUPAC Traditional name
(E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
Synonyms
2-(Trifluoromethyl)benzenecarbaldehyde oxime
2-(Trifluoromethyl)benzaldehyde oxime
CAS Number
74467-00-8
MDL Number
MFCD03015196
PubChem SID
162049100
PubChem CID
6868090

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.472747  H Acceptors
H Donor LogD (pH = 5.5) 2.5293155 
LogD (pH = 7.4) 1.612461  Log P 2.5730765 
Molar Refractivity 42.4374 cm3 Polarizability 14.821198 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55 - 57 °C expand Show data source
55-57°C expand Show data source
Hydrophobicity(logP)
1.941 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
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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