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651-97-8 molecular structure
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3,6-difluorobenzene-1,2-dicarboxylic acid

ChemBase ID: 99811
Molecular Formular: C8H4F2O4
Molecular Mass: 202.1117664
Monoisotopic Mass: 202.00776505
SMILES and InChIs

SMILES:
Fc1c(c(c(cc1)F)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1c(F)ccc(c1C(=O)O)F
InChI:
InChI=1S/C8H4F2O4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChIKey:
VFLMWMTWWZGXGA-UHFFFAOYSA-N

Cite this record

CBID:99811 http://www.chembase.cn/molecule-99811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-difluorobenzene-1,2-dicarboxylic acid
IUPAC Traditional name
3,6-difluorobenzene-1,2-dicarboxylic acid
Synonyms
3,6-Difluorophthalic acid
3,6-Difluorophthalic acid 99%
3,6-Difluorophthalic acid
3,6-二氟邻苯二甲酸
CAS Number
651-97-8
MDL Number
MFCD03840499
PubChem SID
162086058
PubChem CID
643385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 643385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8411577  H Acceptors
H Donor LogD (pH = 5.5) -2.8057458 
LogD (pH = 7.4) -4.805708  Log P 1.5738155 
Molar Refractivity 41.0032 cm3 Polarizability 14.825357 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 184°C dec. expand Show data source
Storage Warning
Irritant 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
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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