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146431-20-1 molecular structure
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5-bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1-benzothiophene

ChemBase ID: 94852
Molecular Formular: C8H3BrF4S
Molecular Mass: 287.0720328
Monoisotopic Mass: 285.90749598
SMILES and InChIs

SMILES:
S1c2c(cc(cc2)Br)C(C1(F)F)(F)F
Canonical SMILES:
Brc1ccc2c(c1)C(F)(F)C(S2)(F)F
InChI:
InChI=1S/C8H3BrF4S/c9-4-1-2-6-5(3-4)7(10,11)8(12,13)14-6/h1-3H
InChIKey:
YWTXBWOPVHEDLI-UHFFFAOYSA-N

Cite this record

CBID:94852 http://www.chembase.cn/molecule-94852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1-benzothiophene
IUPAC Traditional name
5-bromo-2,2,3,3-tetrafluoro-1-benzothiophene
Synonyms
5-Bromo-2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b]thiophene 98%
CAS Number
146431-20-1
MDL Number
MFCD08457473
PubChem SID
162081506
PubChem CID
15740009

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 15740009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.285433  LogD (pH = 7.4) 4.285433 
Log P 4.285433  Molar Refractivity 50.4278 cm3
Polarizability 18.728542 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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