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374554-89-9 molecular structure
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3-chloro-6-fluoro-1,2-benzoxazole

ChemBase ID: 288551
Molecular Formular: C7H3ClFNO
Molecular Mass: 171.5562232
Monoisotopic Mass: 170.98871962
SMILES and InChIs

SMILES:
Fc1ccc2c(Cl)noc2c1
Canonical SMILES:
Fc1ccc2c(c1)onc2Cl
InChI:
InChI=1S/C7H3ClFNO/c8-7-5-2-1-4(9)3-6(5)11-10-7/h1-3H
InChIKey:
KOCRLZPOPOTYCU-UHFFFAOYSA-N

Cite this record

CBID:288551 http://www.chembase.cn/molecule-288551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-fluoro-1,2-benzoxazole
IUPAC Traditional name
3-chloro-6-fluoro-1,2-benzoxazole
Synonyms
3-CHLORO-6-FLUORO-1,2-BENZISOXAZOLE
3-Chloro-6-fluorobenzo[d]isoxazole
CAS Number
374554-89-9
MDL Number
MFCD16996105
PubChem SID
180674082
PubChem CID
66570665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66570665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.323593  LogD (pH = 7.4) 2.323593 
Log P 2.323593  Molar Refractivity 39.9102 cm3
Polarizability 15.518562 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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