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132741-31-2 molecular structure
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2-(3,5-difluorophenyl)-2-hydroxyacetic acid

ChemBase ID: 9147
Molecular Formular: C8H6F2O3
Molecular Mass: 188.1282464
Monoisotopic Mass: 188.02850049
SMILES and InChIs

SMILES:
c1(cc(cc(c1)F)F)C(C(=O)O)O
Canonical SMILES:
OC(c1cc(F)cc(c1)F)C(=O)O
InChI:
InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey:
PHMLPPFFMSRWBK-UHFFFAOYSA-N

Cite this record

CBID:9147 http://www.chembase.cn/molecule-9147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-difluorophenyl)-2-hydroxyacetic acid
IUPAC Traditional name
(3,5-difluorophenyl)(hydroxy)acetic acid
Synonyms
3,5-Difluoromandelic acid
3,5-Difluoromandelic acid
2-(3,5-Difluorophenyl)-2-hydroxyacetic acid
alpha-Hydroxy-3,5-difluorophenylacetic acid
3,5-Difluoro-alpha-hydroxyphenylacetic acid
3,5-二氟扁桃酸
3,5-二氟苯基乙醇酸
CAS Number
132741-31-2
EC Number
000-000-0
MDL Number
MFCD00061300
PubChem SID
24878563
160972454
PubChem CID
588648

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7070708  H Acceptors
H Donor LogD (pH = 5.5) -1.5392476 
LogD (pH = 7.4) -2.3194084  Log P 1.1812395 
Molar Refractivity 39.1366 cm3 Polarizability 14.7979765 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-137°C expand Show data source
135-137°C expand Show data source
135-139 °C(lit.) expand Show data source
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
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541842 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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