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195191-47-0 molecular structure
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2-bromo-4-chloro-6-fluoroaniline

ChemBase ID: 94166
Molecular Formular: C6H4BrClFN
Molecular Mass: 224.4580632
Monoisotopic Mass: 222.91996703
SMILES and InChIs

SMILES:
Nc1c(cc(cc1F)Cl)Br
Canonical SMILES:
Clc1cc(F)c(c(c1)Br)N
InChI:
InChI=1S/C6H4BrClFN/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
InChIKey:
HBHBARSMRVAINH-UHFFFAOYSA-N

Cite this record

CBID:94166 http://www.chembase.cn/molecule-94166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-chloro-6-fluoroaniline
IUPAC Traditional name
2-bromo-4-chloro-6-fluoroaniline
Synonyms
2-Bromo-4-chloro-6-fluoroaniline
2-Bromo-4-chloro-6-fluoroaniline
2-Bromo-4-chloro-6-fluoroaniline 98%
2-溴-4-氯-6-氟苯胺
CAS Number
195191-47-0
MDL Number
MFCD00070746
PubChem SID
162080821
24862952
PubChem CID
2736222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.46926  H Acceptors
H Donor LogD (pH = 5.5) 2.6598122 
LogD (pH = 7.4) 2.6598191  Log P 2.6598191 
Molar Refractivity 43.4024 cm3 Polarizability 16.126474 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-43 °C(lit.) expand Show data source
41-43°C expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
BrC6H2(Cl)(F)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369063 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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