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502762-92-7 molecular structure
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3,6-difluoro-2-hydroxybenzaldehyde

ChemBase ID: 52988
Molecular Formular: C7H4F2O2
Molecular Mass: 158.1022664
Monoisotopic Mass: 158.01793581
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)C=O)O)F
Canonical SMILES:
O=Cc1c(F)ccc(c1O)F
InChI:
InChI=1S/C7H4F2O2/c8-5-1-2-6(9)7(11)4(5)3-10/h1-3,11H
InChIKey:
PWGMIHBQTCIAKM-UHFFFAOYSA-N

Cite this record

CBID:52988 http://www.chembase.cn/molecule-52988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-difluoro-2-hydroxybenzaldehyde
IUPAC Traditional name
3,6-difluoro-2-hydroxybenzaldehyde
Synonyms
3,6-Difluoro-2-hydroxybenzaldehyde
3,6-Difluoro-2-formylphenol
3,6-Difluorosalicylaldehyde
3,6-Difluoro-2-hydroxybenzaldehyde
3,6-Difluorosalicylaldehyde
3,6-二氟水杨醛
CAS Number
502762-92-7
MDL Number
MFCD08275281
PubChem SID
162057751
PubChem CID
22507844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.616277  H Acceptors
H Donor LogD (pH = 5.5) 2.2858953 
LogD (pH = 7.4) 1.4929528  Log P 2.3175867 
Molar Refractivity 35.0557 cm3 Polarizability 12.41978 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-78°C expand Show data source
73-77°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon 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
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
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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