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529512-78-5 molecular structure
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[2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride

ChemBase ID: 99458
Molecular Formular: C7H7BrClF3N2
Molecular Mass: 291.4960896
Monoisotopic Mass: 289.94332257
SMILES and InChIs

SMILES:
N(c1c(ccc(c1)C(F)(F)F)Br)N.Cl
Canonical SMILES:
NNc1cc(ccc1Br)C(F)(F)F.Cl
InChI:
InChI=1S/C7H6BrF3N2.ClH/c8-5-2-1-4(7(9,10)11)3-6(5)13-12;/h1-3,13H,12H2;1H
InChIKey:
QAEDGRVAFKSCMX-UHFFFAOYSA-N

Cite this record

CBID:99458 http://www.chembase.cn/molecule-99458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride
IUPAC Traditional name
[2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride
Synonyms
2-Bromo-5-(trifluoromethyl)phenylhydrazine hydrochloride
CAS Number
529512-78-5
MDL Number
MFCD03094412
PubChem SID
162085723
PubChem CID
2773418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.201443  H Acceptors
H Donor LogD (pH = 5.5) 2.8881447 
LogD (pH = 7.4) 3.009697  Log P 3.0114896 
Molar Refractivity 49.3612 cm3 Polarizability 17.24779 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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