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87736-88-7 molecular structure
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{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol

ChemBase ID: 179095
Molecular Formular: C9H7F3N2O
Molecular Mass: 216.1598896
Monoisotopic Mass: 216.05104751
SMILES and InChIs

SMILES:
c1c(ccc(c1)CO)C1(N=N1)C(F)(F)F
Canonical SMILES:
OCc1ccc(cc1)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2
InChIKey:
UZHHTEASLDJYBO-UHFFFAOYSA-N

Cite this record

CBID:179095 http://www.chembase.cn/molecule-179095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol
IUPAC Traditional name
{4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanol
Synonyms
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]-benzenemethanol
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzyl Alcohol
CAS Number
87736-88-7
PubChem SID
164235005
PubChem CID
11367905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791255 external link Add to cart
PubChem 11367905 external link
Data Source Data ID Price
TRC
T791255 external link Add to cart Please log in.
Data Source Data ID
PubChem 11367905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.987459  H Acceptors
H Donor LogD (pH = 5.5) 2.496323 
LogD (pH = 7.4) 2.496323  Log P 2.496323 
Molar Refractivity 46.5482 cm3 Polarizability 16.90863 Å3
Polar Surface Area 44.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791255 external link
Photoaffinity reagent. Photo-induced crosslinking reagent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Song, Z. et al.; Org. Lett. 11, 4882 (2009)
  • • Smith, D. et al.; Chem. Comm. 44, 5728 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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