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399-94-0 molecular structure
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2-bromo-1,4-difluorobenzene

ChemBase ID: 6579
Molecular Formular: C6H3BrF2
Molecular Mass: 192.9888264
Monoisotopic Mass: 191.93861854
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)F)Br
Canonical SMILES:
Fc1ccc(c(c1)Br)F
InChI:
InChI=1S/C6H3BrF2/c7-5-3-4(8)1-2-6(5)9/h1-3H
InChIKey:
XCRCSPKQEDMVBO-UHFFFAOYSA-N

Cite this record

CBID:6579 http://www.chembase.cn/molecule-6579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,4-difluorobenzene
IUPAC Traditional name
2-bromo-1,4-difluorobenzene
Synonyms
2,5-Difluorobromobenzene
2-Bromo-1,4-difluorobenzene
1-Bromo-2,5-difluorobenzene
2-bromo-1,4-difluorobenzene
2,5-Difluorobromobenzene
1-Bromo-2,5-difluorobenzene
2,5-Difluorobromobenzene 98%
2-溴-1,4-二氟苯
CAS Number
399-94-0
EC Number
206-920-0
MDL Number
MFCD00000345
Beilstein Number
1680893
PubChem SID
24854903
160969886
PubChem CID
67862

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0274024  LogD (pH = 7.4) 3.0274024 
Log P 3.0274024  Molar Refractivity 34.1136 cm3
Polarizability 12.873692 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)
Melting Point
-31 °C(lit.) expand Show data source
-31°C expand Show data source
-31°C expand Show data source
Boiling Point
58-59 °C/20 mmHg(lit.) expand Show data source
58-59°C/20mm expand Show data source
73-75°C/65mm expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
65°C expand Show data source
65°C(149°F) expand Show data source
Density
1.708 expand Show data source
1.708 g/mL at 25 °C(lit.) expand Show data source
1.714 expand Show data source
Refractive Index
1.508 expand Show data source
1.5080 expand Show data source
n20/D 1.508(lit.) expand Show data source
Hydrophobicity(logP)
3.291 expand Show data source
Storage Warning
IRRITANT, FLAMMABLE expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3F2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247952 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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  • • For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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