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289038-20-6 molecular structure
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2-bromo-1-fluoro-3,5-dimethylbenzene

ChemBase ID: 99611
Molecular Formular: C8H8BrF
Molecular Mass: 203.0515232
Monoisotopic Mass: 201.97934048
SMILES and InChIs

SMILES:
Fc1c(c(cc(c1)C)C)Br
Canonical SMILES:
Cc1cc(C)c(c(c1)F)Br
InChI:
InChI=1S/C8H8BrF/c1-5-3-6(2)8(9)7(10)4-5/h3-4H,1-2H3
InChIKey:
OOSDMRPPSVNOPU-UHFFFAOYSA-N

Cite this record

CBID:99611 http://www.chembase.cn/molecule-99611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-fluoro-3,5-dimethylbenzene
IUPAC Traditional name
2-bromo-1-fluoro-3,5-dimethylbenzene
Synonyms
4-Bromo-5-fluoro-1,3-xylene
2-Bromo-3,5-dimethyl-1-fluorobenzene 99%
CAS Number
289038-20-6
MDL Number
MFCD00672927
PubChem SID
162085874
PubChem CID
2773313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC7396 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9115431  LogD (pH = 7.4) 3.9115431 
Log P 3.9115431  Molar Refractivity 43.9796 cm3
Polarizability 16.404251 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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INTERNET

INTERNET

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