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1049730-84-8 molecular structure
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1-bromo-4-methoxy-2-(trifluoromethoxy)benzene

ChemBase ID: 180238
Molecular Formular: C8H6BrF3O2
Molecular Mass: 271.0312496
Monoisotopic Mass: 269.95032609
SMILES and InChIs

SMILES:
C(Oc1cc(ccc1Br)OC)(F)(F)F
Canonical SMILES:
COc1ccc(c(c1)OC(F)(F)F)Br
InChI:
InChI=1S/C8H6BrF3O2/c1-13-5-2-3-6(9)7(4-5)14-8(10,11)12/h2-4H,1H3
InChIKey:
QJLVTLBFKKRXFW-UHFFFAOYSA-N

Cite this record

CBID:180238 http://www.chembase.cn/molecule-180238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-methoxy-2-(trifluoromethoxy)benzene
IUPAC Traditional name
1-bromo-4-methoxy-2-(trifluoromethoxy)benzene
Synonyms
4-methoxy-2-trifluoromethoxybromobenzene
CAS Number
1049730-84-8
PubChem SID
164236148
PubChem CID
53415910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 53415910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.028168 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.0154386  LogD (pH = 7.4) 4.0154386 
Log P 4.0154386  Molar Refractivity 43.2143 cm3

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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