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84376-20-5 molecular structure
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3,5-difluoro-2-hydroxybenzoic acid

ChemBase ID: 94037
Molecular Formular: C7H4F2O3
Molecular Mass: 174.1016664
Monoisotopic Mass: 174.01285043
SMILES and InChIs

SMILES:
O=C(c1c(c(cc(c1)F)F)O)O
Canonical SMILES:
Fc1cc(F)c(c(c1)C(=O)O)O
InChI:
InChI=1S/C7H4F2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChIKey:
GZPCNALAXFNOBT-UHFFFAOYSA-N

Cite this record

CBID:94037 http://www.chembase.cn/molecule-94037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluoro-2-hydroxybenzoic acid
IUPAC Traditional name
3,5-difluoro-2-hydroxybenzoic acid
Synonyms
3,5-Difluoro-2-hydroxybenzoic acid
3,5-Difluorosalicylic acid
3,5-Difluorosalicylic acid
3,5-Difluoro-2-hydroxybenzoic acid
3,5-二氟水杨酸
CAS Number
84376-20-5
MDL Number
MFCD06203609
PubChem SID
162080692
PubChem CID
10888405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10888405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1130834  H Acceptors
H Donor LogD (pH = 5.5) -0.8888568 
LogD (pH = 7.4) -1.2599508  Log P 2.2626672 
Molar Refractivity 35.7279 cm3 Polarizability 12.989631 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
187-191°C 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
P280G-P305+P351+P338 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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