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68104-62-1 molecular structure
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1-(4-bromophenyl)piperazine hydrochloride

ChemBase ID: 68901
Molecular Formular: C10H14BrClN2
Molecular Mass: 277.58856
Monoisotopic Mass: 276.00288814
SMILES and InChIs

SMILES:
N1(CCNCC1)c1ccc(cc1)Br.Cl
Canonical SMILES:
Brc1ccc(cc1)N1CCNCC1.Cl
InChI:
InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
InChIKey:
YDVSFRZKQMQPJD-UHFFFAOYSA-N

Cite this record

CBID:68901 http://www.chembase.cn/molecule-68901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)piperazine hydrochloride
IUPAC Traditional name
1-(4-bromophenyl)piperazine hydrochloride
Synonyms
1-(4-Bromophenyl)piperazine hydrochloride
CAS Number
68104-62-1
MDL Number
MFCD00674134
PubChem SID
162034631
PubChem CID
14422838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14422838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6911781  LogD (pH = 7.4) 0.8260864 
Log P 2.3141139  Molar Refractivity 58.8648 cm3
Polarizability 22.360622 Å3 Polar Surface Area 15.27 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
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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