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2248-13-7 molecular structure
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1-(but-3-en-1-yl)-4-fluorobenzene

ChemBase ID: 11953
Molecular Formular: C10H11F
Molecular Mass: 150.1927432
Monoisotopic Mass: 150.08447857
SMILES and InChIs

SMILES:
C=CCCc1ccc(F)cc1
Canonical SMILES:
C=CCCc1ccc(cc1)F
InChI:
InChI=1S/C10H11F/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5-8H,1,3-4H2
InChIKey:
FFFAIJCWQUVINB-UHFFFAOYSA-N

Cite this record

CBID:11953 http://www.chembase.cn/molecule-11953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(but-3-en-1-yl)-4-fluorobenzene
IUPAC Traditional name
1-(but-3-en-1-yl)-4-fluorobenzene
Synonyms
4-(4-Fluorophenyl)-1-butene
4-(4-Fluorophenyl)but-1-ene
1-(But-3-en-1-yl)-4-fluorobenzene
4-(But-3-en-1-yl)fluorobenzene
CAS Number
2248-13-7
MDL Number
MFCD00671360
PubChem SID
160975260
PubChem CID
2782359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6590872  LogD (pH = 7.4) 3.6590872 
Log P 3.6590872  Molar Refractivity 45.1627 cm3
Polarizability 17.025448 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72°C/9mm expand Show data source
Flash Point
56°C expand Show data source
Density
0.97 expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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