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3511-90-8 molecular structure
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4-bromo-2,3,5,6-tetrafluoropyridine

ChemBase ID: 38210
Molecular Formular: C5BrF4N
Molecular Mass: 229.9578128
Monoisotopic Mass: 228.91502389
SMILES and InChIs

SMILES:
c1(F)c(F)c(Br)c(F)c(F)n1
Canonical SMILES:
Fc1nc(F)c(c(c1F)Br)F
InChI:
InChI=1S/C5BrF4N/c6-1-2(7)4(9)11-5(10)3(1)8
InChIKey:
YZCGGIUJABHGRQ-UHFFFAOYSA-N

Cite this record

CBID:38210 http://www.chembase.cn/molecule-38210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,3,5,6-tetrafluoropyridine
IUPAC Traditional name
4-bromo-2,3,5,6-tetrafluoropyridine
Synonyms
4-Bromo-2,3,5,6-tetrafluoropyridine
4-Bromo-2,3,5,6-tetrafluoropyridine
4-溴-2,3,5,6-四氟吡啶
CAS Number
3511-90-8
MDL Number
MFCD00075169
PubChem SID
24860679
161001517
PubChem CID
137965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 137965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8829951  LogD (pH = 7.4) 2.8829951 
Log P 2.8829951  Molar Refractivity 34.4189 cm3
Polarizability 12.199382 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-134°C expand Show data source
Boiling Point
134-135 °C(lit.) expand Show data source
134-135°C expand Show data source
Flash Point
145.4 °F expand Show data source
62°C expand Show data source
63 °C expand Show data source
Density
1.92 expand Show data source
1.92 g/mL at 25 °C(lit.) expand Show data source
1.920 expand Show data source
Refractive Index
1.464 expand Show data source
1.4640 expand Show data source
n20/D 1.464(lit.) expand Show data source
Storage Warning
IRRITANT 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
26-36/37/39 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
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
98% expand Show data source
Empirical Formula (Hill Notation)
C5BrF4N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339784 external link
Packaging
1 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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