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32890-91-8 molecular structure
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2,3-dichloro-6-fluorobenzoic acid

ChemBase ID: 296161
Molecular Formular: C7H3Cl2FO2
Molecular Mass: 209.0019232
Monoisotopic Mass: 207.94941292
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)C(=O)O)Cl)Cl
Canonical SMILES:
OC(=O)c1c(F)ccc(c1Cl)Cl
InChI:
InChI=1S/C7H3Cl2FO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,(H,11,12)
InChIKey:
OOQKLNYJVMPYIF-UHFFFAOYSA-N

Cite this record

CBID:296161 http://www.chembase.cn/molecule-296161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dichloro-6-fluorobenzoic acid
IUPAC Traditional name
2,3-dichloro-6-fluorobenzoic acid
Synonyms
2,3-Dichloro-6-fluorobenzoic acid
2,3-二氯-6-氟苯甲酸
CAS Number
32890-91-8
MDL Number
MFCD00090506
PubChem SID
180681692
PubChem CID
3864553

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 3864553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1324978  H Acceptors
H Donor LogD (pH = 5.5) -0.15851411 
LogD (pH = 7.4) -0.5399829  Log P 2.98162 
Molar Refractivity 43.1402 cm3 Polarizability 16.421816 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-136°C expand Show data source
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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