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132741-29-8 molecular structure
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2-(3,4-difluorophenyl)-2-hydroxyacetic acid

ChemBase ID: 9149
Molecular Formular: C8H6F2O3
Molecular Mass: 188.1282464
Monoisotopic Mass: 188.02850049
SMILES and InChIs

SMILES:
c1(cc(c(cc1)F)F)C(C(=O)O)O
Canonical SMILES:
OC(=O)C(c1ccc(c(c1)F)F)O
InChI:
InChI=1S/C8H6F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey:
BKHXODARAOCNDJ-UHFFFAOYSA-N

Cite this record

CBID:9149 http://www.chembase.cn/molecule-9149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-difluorophenyl)-2-hydroxyacetic acid
IUPAC Traditional name
(3,4-difluorophenyl)(hydroxy)acetic acid
Synonyms
alpha-Hydroxy-3,4-difluorophenylacetic acid
3,4-Difluoromandelic acid
3,4-Difluoromandelic acid
2-(3,4-Difluorophenyl)-2-hydroxyacetic acid
(3,4-Difluorophenyl)(hydroxy)acetic acid
3,4-Difluoromandelic acid 97%
3,4-二氟扁桃酸
CAS Number
132741-29-8
MDL Number
MFCD00061299
Beilstein Number
9123299
PubChem SID
160972456
PubChem CID
588647

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7075305  H Acceptors
H Donor LogD (pH = 5.5) -1.5388597 
LogD (pH = 7.4) -2.3193789  Log P 1.1812395 
Molar Refractivity 39.1366 cm3 Polarizability 14.796099 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
92-94°C expand Show data source
92-96°C expand Show data source
92-96°C 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
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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