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53688-17-8 molecular structure
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2-chloro-1-(2-fluorophenyl)ethan-1-one

ChemBase ID: 169169
Molecular Formular: C8H6ClFO
Molecular Mass: 172.5840432
Monoisotopic Mass: 172.00912071
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)CCl)F
Canonical SMILES:
ClCC(=O)c1ccccc1F
InChI:
InChI=1S/C8H6ClFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
InChIKey:
XIRBMNOJVJCHTR-UHFFFAOYSA-N

Cite this record

CBID:169169 http://www.chembase.cn/molecule-169169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2-fluorophenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2-fluorophenyl)ethanone
Synonyms
2-Chloro-1-(2-fluorophenyl)ethanone
2-Fluorophenylacetyl Chloride
o-Fluorophenacyl Chloride
2-Fluorophenacyl Chloride
CAS Number
53688-17-8
PubChem SID
162263301
PubChem CID
15379724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595175 external link Add to cart
PubChem 15379724 external link
Data Source Data ID Price
TRC
F595175 external link Add to cart Please log in.
Data Source Data ID
PubChem 15379724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.559627  H Acceptors
H Donor LogD (pH = 5.5) 2.2109392 
LogD (pH = 7.4) 2.2109392  Log P 2.2109392 
Molar Refractivity 41.4304 cm3 Polarizability 15.6244135 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595175 external link
2-Fluorophenacyl Chloride is 2-fluoro substituted α-chloro acetophenone used as a synthetic intermediate for neurologically active pharmaceutical compounds.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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