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214917-68-7 molecular structure
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2,6-difluoro-4-hydroxybenzoic acid

ChemBase ID: 100152
Molecular Formular: C7H4F2O3
Molecular Mass: 174.1016664
Monoisotopic Mass: 174.01285043
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(cc1F)O)F
Canonical SMILES:
Oc1cc(F)c(c(c1)F)C(=O)O
InChI:
InChI=1S/C7H4F2O3/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2,10H,(H,11,12)
InChIKey:
NFIQGYBXSJQLSR-UHFFFAOYSA-N

Cite this record

CBID:100152 http://www.chembase.cn/molecule-100152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-4-hydroxybenzoic acid
IUPAC Traditional name
2,6-difluoro-4-hydroxybenzoic acid
Synonyms
2,6-Difluoro-4-hydroxybenzoic acid
4-Carboxy-3,5-difluorophenol
2,6-Difluoro-4-hydroxybenzoic acid
2,6-二氟-4-羟基苯甲酸
CAS Number
214917-68-7
EC Number
None
MDL Number
MFCD03094500
PubChem SID
162086901
PubChem CID
2778776

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.867992  H Acceptors
H Donor LogD (pH = 5.5) -0.96955466 
LogD (pH = 7.4) -1.9538206  Log P 1.6126673 
Molar Refractivity 35.7279 cm3 Polarizability 12.989351 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
170-171°C expand Show data source
170-171°C dec. expand Show data source
174 - 176°C expand Show data source
Hydrophobicity(logP)
1.155 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
95% expand Show data source
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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