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105242-07-7 molecular structure
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2-(4-bromophenyl)piperazine

ChemBase ID: 66282
Molecular Formular: C10H13BrN2
Molecular Mass: 241.12762
Monoisotopic Mass: 240.02621043
SMILES and InChIs

SMILES:
N1C(CNCC1)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)C1NCCNC1
InChI:
InChI=1S/C10H13BrN2/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-4,10,12-13H,5-7H2
InChIKey:
ZXWFFOCOSVMOPB-UHFFFAOYSA-N

Cite this record

CBID:66282 http://www.chembase.cn/molecule-66282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)piperazine
IUPAC Traditional name
2-(4-bromophenyl)piperazine
Synonyms
2-(4-Bromophenyl)piperazine
CAS Number
105242-07-7
MDL Number
MFCD05864673
PubChem SID
162032021
PubChem CID
21838686

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2757514  LogD (pH = 7.4) 0.21543671 
Log P 1.824186  Molar Refractivity 57.3544 cm3
Polarizability 22.722631 Å3 Polar Surface Area 24.06 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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