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MFCD02183541 molecular structure
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5-(3,4-difluorophenyl)-1,2-oxazole

ChemBase ID: 10271
Molecular Formular: C9H5F2NO
Molecular Mass: 181.1389064
Monoisotopic Mass: 181.03392023
SMILES and InChIs

SMILES:
c1cnoc1c1ccc(c(c1)F)F
Canonical SMILES:
Fc1ccc(cc1F)c1ccno1
InChI:
InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H
InChIKey:
SAHZBEXDVFZMLO-UHFFFAOYSA-N

Cite this record

CBID:10271 http://www.chembase.cn/molecule-10271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,4-difluorophenyl)-1,2-oxazole
IUPAC Traditional name
5-(3,4-difluorophenyl)-1,2-oxazole
Synonyms
5-(3,4-Difluorophenyl)isoxazole
MDL Number
MFCD02183541
PubChem SID
160973578
PubChem CID
2774717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1904192  LogD (pH = 7.4) 2.1904216 
Log P 2.1904216  Molar Refractivity 42.9465 cm3
Polarizability 16.637178 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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