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115843-99-7 molecular structure
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4-bromo-3-chloro-2-fluoroaniline

ChemBase ID: 18431
Molecular Formular: C6H4BrClFN
Molecular Mass: 224.4580632
Monoisotopic Mass: 222.91996703
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)N)F)Cl)Br
Canonical SMILES:
Nc1ccc(c(c1F)Cl)Br
InChI:
InChI=1S/C6H4BrClFN/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
InChIKey:
WYXZIQDHENNEPU-UHFFFAOYSA-N

Cite this record

CBID:18431 http://www.chembase.cn/molecule-18431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-chloro-2-fluoroaniline
IUPAC Traditional name
4-bromo-3-chloro-2-fluoroaniline
Synonyms
4-Bromo-3-chloro-2-fluoroaniline
CAS Number
115843-99-7
MDL Number
MFCD04039280
PubChem SID
160981738
PubChem CID
2782705

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.25989  H Acceptors
H Donor LogD (pH = 5.5) 2.659789 
LogD (pH = 7.4) 2.6598186  Log P 2.6598191 
Molar Refractivity 43.4024 cm3 Polarizability 16.165415 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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