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98130-56-4 molecular structure
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2-bromo-4,6-difluorophenol

ChemBase ID: 6596
Molecular Formular: C6H3BrF2O
Molecular Mass: 208.9882264
Monoisotopic Mass: 207.93353316
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)Br)O)F)F
Canonical SMILES:
Fc1cc(F)c(c(c1)Br)O
InChI:
InChI=1S/C6H3BrF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
InChIKey:
YDRZYJATKMBSJX-UHFFFAOYSA-N

Cite this record

CBID:6596 http://www.chembase.cn/molecule-6596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,6-difluorophenol
IUPAC Traditional name
2-bromo-4,6-difluorophenol
Synonyms
2-Bromo-4,6-difluorophenol
2-Bromo-4,6-difluorophenol
2-Bromo-4,6-difluorophenol 97%
2-溴-4,6-二氟苯酚
CAS Number
98130-56-4
EC Number
000-000-0
MDL Number
MFCD00070752
Beilstein Number
3245985
PubChem SID
24880991
160969903
PubChem CID
2736290

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.86425  H Acceptors
H Donor LogD (pH = 5.5) 2.705617 
LogD (pH = 7.4) 2.089505  Log P 2.723837 
Molar Refractivity 36.0945 cm3 Polarizability 13.614477 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
153-154 °C(lit.) expand Show data source
53°C/1mm expand Show data source
53°C/1mm expand Show data source
Flash Point
105 °C expand Show data source
105°C(221°F) expand Show data source
221 °F expand Show data source
Density
1.82 expand Show data source
1.821 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.537 expand Show data source
1.5370 expand Show data source
n20/D 1.537(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT 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
23-26-37 expand Show data source
26-36/37/39 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C6H3BrF2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579467 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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