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196194-58-8 molecular structure
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4-chloro-2,6-difluorobenzoic acid

ChemBase ID: 296245
Molecular Formular: C7H3ClF2O2
Molecular Mass: 192.5473264
Monoisotopic Mass: 191.97896346
SMILES and InChIs

SMILES:
c1c(cc(c(c1F)C(=O)O)F)Cl
Canonical SMILES:
OC(=O)c1c(F)cc(cc1F)Cl
InChI:
InChI=1S/C7H3ClF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey:
ZCJKTGPZLLGECQ-UHFFFAOYSA-N

Cite this record

CBID:296245 http://www.chembase.cn/molecule-296245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,6-difluorobenzoic acid
IUPAC Traditional name
4-chloro-2,6-difluorobenzoic acid
Synonyms
4-Chloro-2,6-difluorobenzoic acid
4-氯-2,6-二氟苯甲酸
CAS Number
196194-58-8
EC Number
None
MDL Number
MFCD06203570
PubChem SID
180681776
PubChem CID
17750684

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17750684 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5360682  H Acceptors
H Donor LogD (pH = 5.5) -0.33966148 
LogD (pH = 7.4) -0.98954207  Log P 2.5202773 
Molar Refractivity 38.5518 cm3 Polarizability 14.281744 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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