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194240-75-0 molecular structure
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2-(4-chloro-2-fluorophenyl)acetic acid

ChemBase ID: 12379
Molecular Formular: C8H6ClFO2
Molecular Mass: 188.5834432
Monoisotopic Mass: 188.00403533
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CC(=O)O)F)Cl
Canonical SMILES:
OC(=O)Cc1ccc(cc1F)Cl
InChI:
InChI=1S/C8H6ClFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey:
WKAZXGAJEGPUAY-UHFFFAOYSA-N

Cite this record

CBID:12379 http://www.chembase.cn/molecule-12379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-2-fluorophenyl)acetic acid
IUPAC Traditional name
(4-chloro-2-fluorophenyl)acetic acid
Synonyms
4-Chloro-2-fluorophenylacetic acid
4-Chloro-2-fluorophenylacetic acid
4-氯-2-氟苯基乙酸
CAS Number
194240-75-0
EC Number
None
MDL Number
MFCD03095402
PubChem SID
160975686
PubChem CID
2757563

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2663362  H Acceptors
H Donor LogD (pH = 5.5) 0.14298807 
LogD (pH = 7.4) -1.0752752  Log P 2.3577406 
Molar Refractivity 42.3868 cm3 Polarizability 16.213604 Å3
Polar Surface Area 37.3 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
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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