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261762-36-1 molecular structure
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6-bromo-2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxine

ChemBase ID: 94141
Molecular Formular: C8H3BrF4O2
Molecular Mass: 287.0058328
Monoisotopic Mass: 285.92525422
SMILES and InChIs

SMILES:
O1C(OC(c2cc(ccc12)Br)(F)F)(F)F
Canonical SMILES:
Brc1ccc2c(c1)C(F)(F)OC(O2)(F)F
InChI:
InChI=1S/C8H3BrF4O2/c9-4-1-2-6-5(3-4)7(10,11)15-8(12,13)14-6/h1-3H
InChIKey:
FUAIJNZZMOZHOS-UHFFFAOYSA-N

Cite this record

CBID:94141 http://www.chembase.cn/molecule-94141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxine
IUPAC Traditional name
6-bromo-2,2,4,4-tetrafluoro-1,3-benzodioxine
Synonyms
6-Bromo-2,2,4,4-tetrafluoro-4H-1,3-benzodioxine
CAS Number
261762-36-1
MDL Number
MFCD01631635
PubChem SID
162080796
PubChem CID
2773410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2773410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.639563  LogD (pH = 7.4) 4.639563 
Log P 4.639563  Molar Refractivity 43.1866 cm3
Polarizability 17.389013 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
76°C/9mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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