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753479-67-3 molecular structure
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2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

ChemBase ID: 40184
Molecular Formular: C10H6ClF3N2O
Molecular Mass: 262.6156496
Monoisotopic Mass: 262.01207516
SMILES and InChIs

SMILES:
n1c(oc(n1)CCl)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
ClCc1nnc(o1)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-1-3-7(4-2-6)10(12,13)14/h1-4H,5H2
InChIKey:
LQIISDDPQIBWSC-UHFFFAOYSA-N

Cite this record

CBID:40184 http://www.chembase.cn/molecule-40184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
IUPAC Traditional name
2-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
Synonyms
2-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
2-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole 95%
CAS Number
753479-67-3
MDL Number
MFCD06797380
PubChem SID
162044947
PubChem CID
2763414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5177128  LogD (pH = 7.4) 2.5177128 
Log P 2.5177128  Molar Refractivity 67.2528 cm3
Polarizability 20.704826 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81 °C expand Show data source
79-81°C expand Show data source
Storage Warning
Corrosive 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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