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202865-80-3 molecular structure
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4-bromo-2-fluoro-1-(propan-2-yloxy)benzene

ChemBase ID: 99620
Molecular Formular: C9H10BrFO
Molecular Mass: 233.0775032
Monoisotopic Mass: 231.98990516
SMILES and InChIs

SMILES:
Brc1cc(c(cc1)OC(C)C)F
Canonical SMILES:
CC(Oc1ccc(cc1F)Br)C
InChI:
InChI=1S/C9H10BrFO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6H,1-2H3
InChIKey:
SEMRUYDNRLXHHB-UHFFFAOYSA-N

Cite this record

CBID:99620 http://www.chembase.cn/molecule-99620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoro-1-(propan-2-yloxy)benzene
IUPAC Traditional name
4-bromo-2-fluoro-1-isopropoxybenzene
Synonyms
4-Bromo-2-fluoro-1-isopropoxybenzene
2-(4-Bromo-2-fluorophenoxy)propane 98%
CAS Number
202865-80-3
MDL Number
MFCD00070760
PubChem SID
162085883
PubChem CID
2773389

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2773389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.500412  LogD (pH = 7.4) 3.500412 
Log P 3.500412  Molar Refractivity 49.5278 cm3
Polarizability 19.097872 Å3 Polar Surface Area 9.23 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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INTERNET

INTERNET

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