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99725-44-7 molecular structure
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5-bromo-2-fluoro-1,3-dimethylbenzene

ChemBase ID: 6859
Molecular Formular: C8H8BrF
Molecular Mass: 203.0515232
Monoisotopic Mass: 201.97934048
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C)F)C)Br
Canonical SMILES:
Brc1cc(C)c(c(c1)C)F
InChI:
InChI=1S/C8H8BrF/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
InChIKey:
ZXPHUVHMBKRRJF-UHFFFAOYSA-N

Cite this record

CBID:6859 http://www.chembase.cn/molecule-6859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-fluoro-1,3-dimethylbenzene
IUPAC Traditional name
5-bromo-2-fluoro-1,3-dimethylbenzene
Synonyms
5-Bromo-2-fluoro-1,3-dimethylbenzene
5-Bromo-2-fluoro-m-xylene
5-Bromo-2-fluoro-1,3-xylene
4-Bromo-2,6-dimethylfluorobenzene 99%
5-Bromo-2-fluoro-m-xylene
5-溴-2-氟-1,3-二甲苯
CAS Number
99725-44-7
MDL Number
MFCD01320701
PubChem SID
160970166
PubChem CID
2736298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736298 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 16.398966 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95°C/22mm expand Show data source
95°C/22mm expand Show data source
Density
1.45 expand Show data source
Storage Warning
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
97% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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