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261943-97-9 molecular structure
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2-(2,6-difluoro-3-methylphenyl)acetic acid

ChemBase ID: 8967
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CC(=O)O)F)C
Canonical SMILES:
OC(=O)Cc1c(F)ccc(c1F)C
InChI:
InChI=1S/C9H8F2O2/c1-5-2-3-7(10)6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey:
XMNMLOQKAUVILT-UHFFFAOYSA-N

Cite this record

CBID:8967 http://www.chembase.cn/molecule-8967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,6-difluoro-3-methylphenyl)acetic acid
IUPAC Traditional name
(2,6-difluoro-3-methylphenyl)acetic acid
Synonyms
2,6-Difluoro-3-methylphenylacetic acid
2,6-Difluoro-3-methylphenylacetic acid
2,6-二氟-3-甲基苯乙酸
CAS Number
261943-97-9
EC Number
None
MDL Number
MFCD01631338
PubChem SID
160972274
PubChem CID
2774155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.488709  H Acceptors
H Donor LogD (pH = 5.5) 0.40729228 
LogD (pH = 7.4) -0.96890736  Log P 2.4098194 
Molar Refractivity 42.8396 cm3 Polarizability 15.808222 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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