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480438-97-9 molecular structure
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4,4-difluoro-1-(furan-2-yl)butane-1,3-dione

ChemBase ID: 139095
Molecular Formular: C8H6F2O3
Molecular Mass: 188.1282464
Monoisotopic Mass: 188.02850049
SMILES and InChIs

SMILES:
c1cc(oc1)C(=O)CC(=O)C(F)F
Canonical SMILES:
O=C(C(F)F)CC(=O)c1ccco1
InChI:
InChI=1S/C8H6F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2
InChIKey:
RBNCWOLHQIFKHV-UHFFFAOYSA-N

Cite this record

CBID:139095 http://www.chembase.cn/molecule-139095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-difluoro-1-(furan-2-yl)butane-1,3-dione
IUPAC Traditional name
4,4-difluoro-1-(furan-2-yl)butane-1,3-dione
Synonyms
4,4-Difluoro-1-(2-furyl)butanedione
4,4-difluoro-1-(furan-2-yl)butane-1,3-dione
4,4-二氟-1-(2-呋喃基)丁二酮
CAS Number
480438-97-9
MDL Number
MFCD03420652
PubChem SID
162233345
24880305
PubChem CID
4063828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4063828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.096519  H Acceptors
H Donor LogD (pH = 5.5) 1.2168152 
LogD (pH = 7.4) 0.7494825  Log P 1.2276679 
Molar Refractivity 38.8857 cm3 Polarizability 14.474589 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-41 °C(lit.) expand Show data source
39 - 41°C expand Show data source
Hydrophobicity(logP)
0.56 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6F2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 566527 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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