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81593-28-4 molecular structure
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2-(2,5-difluorophenyl)-2-oxoacetaldehyde hydrate

ChemBase ID: 93793
Molecular Formular: C8H6F2O3
Molecular Mass: 188.1282464
Monoisotopic Mass: 188.02850049
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)F)F)C=O.O
Canonical SMILES:
Fc1ccc(cc1C(=O)C=O)F.O
InChI:
InChI=1S/C8H4F2O2.H2O/c9-5-1-2-7(10)6(3-5)8(12)4-11;/h1-4H;1H2
InChIKey:
AFKFNALEOOACFA-UHFFFAOYSA-N

Cite this record

CBID:93793 http://www.chembase.cn/molecule-93793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-difluorophenyl)-2-oxoacetaldehyde hydrate
IUPAC Traditional name
2-(2,5-difluorophenyl)-2-oxoacetaldehyde hydrate
Synonyms
2,5-Difluorophenylglyoxal hydrate
CAS Number
81593-28-4
MDL Number
MFCD09259032
PubChem SID
162080459
PubChem CID
2783257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.254464  H Acceptors
H Donor LogD (pH = 5.5) 1.9059678 
LogD (pH = 7.4) 1.9059675  Log P 1.9059678 
Molar Refractivity 37.7499 cm3 Polarizability 13.694415 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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