Home > Compound List > Compound details
128886-88-4 molecular structure
click picture or here to close

4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde

ChemBase ID: 179008
Molecular Formular: C9H5F3N2O
Molecular Mass: 214.1440096
Monoisotopic Mass: 214.03539745
SMILES and InChIs

SMILES:
c1c(ccc(c1)C=O)C1(N=N1)C(F)(F)F
Canonical SMILES:
O=Cc1ccc(cc1)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H
InChIKey:
MLXUIWNFGIROFY-UHFFFAOYSA-N

Cite this record

CBID:179008 http://www.chembase.cn/molecule-179008.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde
IUPAC Traditional name
4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
Synonyms
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde
CAS Number
128886-88-4
PubChem SID
164234918
PubChem CID
11333359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791285 external link Add to cart
PubChem 11333359 external link
Data Source Data ID Price
TRC
T791285 external link Add to cart Please log in.
Data Source Data ID
PubChem 11333359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9761753  LogD (pH = 7.4) 2.9761753 
Log P 2.9761753  Molar Refractivity 46.3163 cm3
Polarizability 16.375832 Å3 Polar Surface Area 41.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791285 external link
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde is a phenyldiazirine derivative used in the synthesis of photoaffinity ligands.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Falchetto, R., et al.: J. Biol. Chem., 266, 2930 (1991)
  • • Weber, P., et al.: J. Peptide Res., 49, 375 (1991)
  • • Ploug, M., et a.: Biochemistry, 37, 3612 (1991)
  • • Sadakane, Y., et al.: Photomed. Photobiol., 25, 35 (1991)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle