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928796-33-2 molecular structure
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3-(chloromethyl)-5-(4-fluorophenyl)-1,2-oxazole

ChemBase ID: 117915
Molecular Formular: C10H7ClFNO
Molecular Mass: 211.6200832
Monoisotopic Mass: 211.02001975
SMILES and InChIs

SMILES:
c1(cc(no1)CCl)c1ccc(cc1)F
Canonical SMILES:
ClCc1noc(c1)c1ccc(cc1)F
InChI:
InChI=1S/C10H7ClFNO/c11-6-9-5-10(14-13-9)7-1-3-8(12)4-2-7/h1-5H,6H2
InChIKey:
KVYCDHSYAUCYNW-UHFFFAOYSA-N

Cite this record

CBID:117915 http://www.chembase.cn/molecule-117915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-5-(4-fluorophenyl)-1,2-oxazole
IUPAC Traditional name
3-(chloromethyl)-5-(4-fluorophenyl)-1,2-oxazole
Synonyms
3-(chloromethyl)-5-(4-fluorophenyl)isoxazole
CAS Number
928796-33-2
MDL Number
MFCD06805613
PubChem SID
162099075
PubChem CID
16641473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2161-0038 external link Add to cart Please log in.
Data Source Data ID
PubChem 16641473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.716433  LogD (pH = 7.4) 2.7164335 
Log P 2.7164335  Molar Refractivity 52.0748 cm3
Polarizability 20.59957 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.214 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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