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67453-81-0 molecular structure
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1-(4-bromophenyl)guanidine

ChemBase ID: 117534
Molecular Formular: C7H8BrN3
Molecular Mass: 214.06252
Monoisotopic Mass: 212.99015927
SMILES and InChIs

SMILES:
C(=N)(Nc1ccc(Br)cc1)N
Canonical SMILES:
NC(=N)Nc1ccc(cc1)Br
InChI:
InChI=1S/C7H8BrN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)
InChIKey:
RNEXKKNNOIRYGI-UHFFFAOYSA-N

Cite this record

CBID:117534 http://www.chembase.cn/molecule-117534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)guanidine
IUPAC Traditional name
1-(4-bromophenyl)guanidine
Synonyms
N-(4-bromophenyl)guanidine
CAS Number
67453-81-0
MDL Number
MFCD09996879
PubChem SID
162090013
PubChem CID
12420538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0682 external link Add to cart Please log in.
Data Source Data ID
PubChem 12420538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6972886  LogD (pH = 7.4) -0.55368096 
Log P 1.7159915  Molar Refractivity 59.8146 cm3
Polarizability 18.001818 Å3 Polar Surface Area 61.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.141 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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