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3874-54-2 molecular structure
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4-chloro-1-(4-fluorophenyl)butan-1-one

ChemBase ID: 100435
Molecular Formular: C10H10ClFO
Molecular Mass: 200.6372032
Monoisotopic Mass: 200.04042084
SMILES and InChIs

SMILES:
ClCCCC(=O)c1ccc(cc1)F
Canonical SMILES:
ClCCCC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
InChIKey:
HXAOUYGZEOZTJO-UHFFFAOYSA-N

Cite this record

CBID:100435 http://www.chembase.cn/molecule-100435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-(4-fluorophenyl)butan-1-one
IUPAC Traditional name
4-chloro-1-(4-fluorophenyl)butan-1-one
Synonyms
4-Chloro-1-(4-fluorophenyl)butan-1-one
4-Chloro-1-(4-fluorophenyl)-1-oxobutane
4-Chloro-4'-fluorobutyrophenone 97%
4-Chloro-4′-fluorobutyrophenone
4-chloro-1-(4-fluorophenyl)butan-1-one
4-Chloro-4'-fluorobutyrophenone
4-Chloro-1-(4-fluorophenyl)-1-butanone
4-Chloro-4'-fluoro-butyrophenone
1-Chloro-4-(4-fluorophenyl)-4-oxobutane
3-(4-Fluorobenzoyl)propyl Chloride
3-(4-Fluorophenylcarbonyl)-1-chloropropane
3-Chloropropyl 4-Fluorophenyl Ketone
4-(4-Fluorophenyl)-4-oxobutyl Chloride
4-(p-Fluorophenyl)-4-oxobutyl Chloride
NSC 87082
4-Chloro-4'-fluorobutyrophenone
4-氯-4′-氟苯丁酮
4-氯-4'-氟苯丁酮
CAS Number
3874-54-2
EC Number
223-395-3
MDL Number
MFCD00001007
Beilstein Number
608741
PubChem SID
24892687
162086470
PubChem CID
19750

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.092266  H Acceptors
H Donor LogD (pH = 5.5) 2.736613 
LogD (pH = 7.4) 2.736613  Log P 2.736613 
Molar Refractivity 50.8848 cm3 Polarizability 19.267578 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Clear Yellow Liquid expand Show data source
Melting Point
5-6°C expand Show data source
5-6°C expand Show data source
Boiling Point
120-122°C/0.7mm expand Show data source
120-122°C/0.7mm expand Show data source
Flash Point
>113 °C expand Show data source
>113°C expand Show data source
>235.4 °F expand Show data source
152°C(306°F) expand Show data source
Density
1.22 g/mL at 25 °C(lit.) expand Show data source
1.220 expand Show data source
1.23 expand Show data source
Refractive Index
1.5255 expand Show data source
n20/D 1.5255(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4CO(CH2)3Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C43609 external link
Packaging
25, 100, 500 g in glass bottle
Physical properties
Material darkens in storage with no loss in purity

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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