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99705-50-7 molecular structure
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N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine

ChemBase ID: 99652
Molecular Formular: C9H8F3NO
Molecular Mass: 203.1611296
Monoisotopic Mass: 203.05579854
SMILES and InChIs

SMILES:
N(=C(\c1cc(ccc1)C(F)(F)F)/C)/O
Canonical SMILES:
O/N=C(/c1cccc(c1)C(F)(F)F)\C
InChI:
InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3
InChIKey:
QQGVWMIRCZEUBB-UHFFFAOYSA-N

Cite this record

CBID:99652 http://www.chembase.cn/molecule-99652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine
IUPAC Traditional name
N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine
Synonyms
3'-(Trifluoromethyl)acetophenone oxime
CAS Number
99705-50-7
MDL Number
MFCD00085177
PubChem SID
162085915
PubChem CID
5708816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5708816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.479617  H Acceptors
H Donor LogD (pH = 5.5) 2.4136925 
LogD (pH = 7.4) 2.156695  Log P 2.4182217 
Molar Refractivity 46.2562 cm3 Polarizability 16.609802 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
83-86°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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