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2965-16-4 molecular structure
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1-(2-chloro-5-fluorophenyl)ethan-1-one

ChemBase ID: 70143
Molecular Formular: C8H6ClFO
Molecular Mass: 172.5840432
Monoisotopic Mass: 172.00912071
SMILES and InChIs

SMILES:
C(=O)(C)c1c(ccc(c1)F)Cl
Canonical SMILES:
Fc1ccc(c(c1)C(=O)C)Cl
InChI:
InChI=1S/C8H6ClFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
InChIKey:
KDBNPMAKHFSEBH-UHFFFAOYSA-N

Cite this record

CBID:70143 http://www.chembase.cn/molecule-70143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-5-fluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-5-fluorophenyl)ethanone
Synonyms
2'-Chloro-5'-Fluoroacetophenone
1-(2-Chloro-5-fluorophenyl)ethanone
1-(2-Chloro-5-fluorophenyl)ethan-1-one
2'-Chloro-5'-fluoroacetophenone 99%
CAS Number
2965-16-4
MDL Number
MFCD00042574
PubChem SID
162035868
PubChem CID
2736508

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.353816  H Acceptors
H Donor LogD (pH = 5.5) 2.2776399 
LogD (pH = 7.4) 2.2776399  Log P 2.2776399 
Molar Refractivity 41.482 cm3 Polarizability 15.678023 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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