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886509-99-5 molecular structure
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2-bromo-4-(difluoromethyl)-1-fluorobenzene

ChemBase ID: 32071
Molecular Formular: C7H4BrF3
Molecular Mass: 225.0058696
Monoisotopic Mass: 223.94484679
SMILES and InChIs

SMILES:
c1c(ccc(c1Br)F)C(F)F
Canonical SMILES:
FC(c1ccc(c(c1)Br)F)F
InChI:
InChI=1S/C7H4BrF3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,7H
InChIKey:
SKVRXULNDBZCFL-UHFFFAOYSA-N

Cite this record

CBID:32071 http://www.chembase.cn/molecule-32071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-(difluoromethyl)-1-fluorobenzene
IUPAC Traditional name
2-bromo-4-(difluoromethyl)-1-fluorobenzene
Synonyms
1-Bromo-5-(difluoromethyl)-2-fluorobenzene
2-Bromo-4-(difluoromethyl)-1-fluorobenzene
CAS Number
886509-99-5
MDL Number
MFCD08276255
PubChem SID
160995378
PubChem CID
44631071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44631071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2737885  LogD (pH = 7.4) 3.2737885 
Log P 3.2737885  Molar Refractivity 38.9812 cm3
Polarizability 14.630505 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)
Flash Point
190.4 °F expand Show data source
88 °C expand Show data source
Density
1.675 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.497 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H4BrF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 729973 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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