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245550-85-0 molecular structure
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2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium chloride

ChemBase ID: 93348
Molecular Formular: C5H10ClFN2
Molecular Mass: 152.5977032
Monoisotopic Mass: 152.05165423
SMILES and InChIs

SMILES:
N1(C(=[N+](CC1)C)F)C.[Cl-]
Canonical SMILES:
CN1CC[N+](=C1F)C.[Cl-]
InChI:
InChI=1S/C5H10FN2.ClH/c1-7-3-4-8(2)5(7)6;/h3-4H2,1-2H3;1H/q+1;/p-1
InChIKey:
LMSGFMYBPQYVOU-UHFFFAOYSA-M

Cite this record

CBID:93348 http://www.chembase.cn/molecule-93348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium chloride
IUPAC Traditional name
2-fluoro-1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride
Synonyms
1,3-Dimethyl-2-fluoroimidazolinium chloride
CAS Number
245550-85-0
MDL Number
MFCD09039293
PubChem SID
162080033
PubChem CID
2779126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.1660523  LogD (pH = 7.4) -3.1660523 
Log P -3.1660523  Molar Refractivity 41.8317 cm3
Polarizability 11.128039 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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