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868692-81-3 molecular structure
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4-bromo-2-iodo-5-(trifluoromethyl)aniline

ChemBase ID: 45186
Molecular Formular: C7H4BrF3IN
Molecular Mass: 365.9170396
Monoisotopic Mass: 364.85239379
SMILES and InChIs

SMILES:
c1(C(F)(F)F)c(cc(c(c1)N)I)Br
Canonical SMILES:
Brc1cc(I)c(cc1C(F)(F)F)N
InChI:
InChI=1S/C7H4BrF3IN/c8-4-2-5(12)6(13)1-3(4)7(9,10)11/h1-2H,13H2
InChIKey:
SKAKTQHZBAPCBH-UHFFFAOYSA-N

Cite this record

CBID:45186 http://www.chembase.cn/molecule-45186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-iodo-5-(trifluoromethyl)aniline
IUPAC Traditional name
4-bromo-2-iodo-5-(trifluoromethyl)aniline
Synonyms
4-Bromo-2-iodo-5-(trifluoromethyl)aniline
CAS Number
868692-81-3
MDL Number
MFCD13193085
PubChem SID
162049949
PubChem CID
45588063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7197495  LogD (pH = 7.4) 3.719864 
Log P 3.7198656  Molar Refractivity 57.7174 cm3
Polarizability 21.476536 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
64 - 66 °C expand Show data source
64-66°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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