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81112-09-6 molecular structure
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3-chloro-1-(4-fluorophenyl)propan-1-one

ChemBase ID: 70202
Molecular Formular: C9H8ClFO
Molecular Mass: 186.6106232
Monoisotopic Mass: 186.02477078
SMILES and InChIs

SMILES:
C(=O)(CCCl)c1ccc(cc1)F
Canonical SMILES:
ClCCC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey:
AAHQPLJUSLMHHR-UHFFFAOYSA-N

Cite this record

CBID:70202 http://www.chembase.cn/molecule-70202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-(4-fluorophenyl)propan-1-one
IUPAC Traditional name
3-chloro-1-(4-fluorophenyl)propan-1-one
Synonyms
2-Chloroethyl 4-fluorophenyl ketone
3-Chloro-4'-fluoropropiophenone
p-FLUORO-β-CHLOROPROPIOPHENONE
2-Chloroethyl-4-fluorophenyl ketone
3-Chloro-4'-fluoropropiophenone
3-Chloro-4′-fluoropropiophenone
3-Chloro-1-(4-fluorophenyl)propan-1-one
3-氯-4'-氟苯丙酮
3-氯-4′-氟苯丙酮
CAS Number
81112-09-6
347-93-3
EC Number
206-475-2
MDL Number
MFCD00000991
Beilstein Number
1866785
PubChem SID
162035925
24848202
PubChem CID
67672

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.453646  H Acceptors
H Donor LogD (pH = 5.5) 2.4479518 
LogD (pH = 7.4) 2.4479518  Log P 2.4479518 
Molar Refractivity 46.1298 cm3 Polarizability 17.442333 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)
Melting Point
46-49°C expand Show data source
47 - 49°C expand Show data source
47-49 °C(lit.) expand Show data source
47-49°C expand Show data source
Boiling Point
100-103°C/3mm expand Show data source
100-103°C/3mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
Hydrophobicity(logP)
2.392 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-36/37/38-52/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4COCH2CH2Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05226191 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 135151 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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