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703-91-3 molecular structure
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5-bromo-2-(trifluoromethyl)aniline

ChemBase ID: 67505
Molecular Formular: C7H5BrF3N
Molecular Mass: 240.0205096
Monoisotopic Mass: 238.95574583
SMILES and InChIs

SMILES:
Nc1c(ccc(c1)Br)C(F)(F)F
Canonical SMILES:
Brc1ccc(c(c1)N)C(F)(F)F
InChI:
InChI=1S/C7H5BrF3N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2
InChIKey:
OLFKWTOKOOPCTQ-UHFFFAOYSA-N

Cite this record

CBID:67505 http://www.chembase.cn/molecule-67505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(trifluoromethyl)aniline
IUPAC Traditional name
5-bromo-2-(trifluoromethyl)aniline
Synonyms
5-Bromo-2-(trifluoromethyl)aniline
CAS Number
703-91-3
MDL Number
MFCD00082853
PubChem SID
162033240
PubChem CID
25067357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25067357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.790866  LogD (pH = 7.4) 2.7909203 
Log P 2.790921  Molar Refractivity 44.3549 cm3
Polarizability 15.835315 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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