Home > Compound List > Compound details
117341-57-8 molecular structure
click picture or here to close

(E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine

ChemBase ID: 11862
Molecular Formular: C3H3BrF3NO
Molecular Mass: 205.9612296
Monoisotopic Mass: 204.93501038
SMILES and InChIs

SMILES:
C(/C(=N\O)/CBr)(F)(F)F
Canonical SMILES:
BrC/C(=N/O)/C(F)(F)F
InChI:
InChI=1S/C3H3BrF3NO/c4-1-2(8-9)3(5,6)7/h9H,1H2/b8-2-
InChIKey:
GTAMTJKIIPLJSN-WAPJZHGLSA-N

Cite this record

CBID:11862 http://www.chembase.cn/molecule-11862.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
IUPAC Traditional name
(E)-N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
N-(3-bromo-1,1,1-trifluoropropan-2-ylidene)hydroxylamine
Synonyms
3-Bromo-1,1,1-trifluoroacetone oxime
CAS Number
117341-57-8
MDL Number
MFCD08461589
MFCD04038272
PubChem SID
160975169
PubChem CID
5709598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5709598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -5.8646336  H Acceptors
H Donor LogD (pH = 5.5) -0.40546402 
LogD (pH = 7.4) -0.40547138  Log P 0.247684 
Molar Refractivity 28.7634 cm3 Polarizability 10.767531 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)
Boiling Point
80-90°C/85mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle