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1611-38-7 molecular structure
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(3E)-4-(4-fluorophenyl)but-3-en-2-one

ChemBase ID: 40398
Molecular Formular: C10H9FO
Molecular Mass: 164.1762632
Monoisotopic Mass: 164.06374313
SMILES and InChIs

SMILES:
C(=C\c1ccc(F)cc1)/C(=O)C
Canonical SMILES:
CC(=O)/C=C/c1ccc(cc1)F
InChI:
InChI=1S/C10H9FO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKey:
IXOKEPVAYTWJGM-NSCUHMNNSA-N

Cite this record

CBID:40398 http://www.chembase.cn/molecule-40398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-(4-fluorophenyl)but-3-en-2-one
4-(4-fluorophenyl)but-3-en-2-one
IUPAC Traditional name
(3E)-4-(4-fluorophenyl)but-3-en-2-one
4-(4-fluorophenyl)but-3-en-2-one
Synonyms
4-(4-Fluorophenyl)-3-buten-2-one
1-(4-Fluorophenyl)but-1-en-3-one 97%
CAS Number
1611-38-7
MDL Number
MFCD00205144
PubChem SID
162045161
PubChem CID
5702888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.683155  H Acceptors
H Donor LogD (pH = 5.5) 2.6084137 
LogD (pH = 7.4) 2.6084137  Log P 2.6084137 
Molar Refractivity 46.8274 cm3 Polarizability 17.247364 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110-112°C/1mm expand Show data source
119 °C @ 2mm Hg expand Show data source
119°C/2.5mm expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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