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259196-40-2 molecular structure
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5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde

ChemBase ID: 96529
Molecular Formular: C12H6ClF3O2
Molecular Mass: 274.6230496
Monoisotopic Mass: 274.00084177
SMILES and InChIs

SMILES:
o1c(ccc1C=O)c1cc(ccc1Cl)C(F)(F)F
Canonical SMILES:
O=Cc1ccc(o1)c1cc(ccc1Cl)C(F)(F)F
InChI:
InChI=1S/C12H6ClF3O2/c13-10-3-1-7(12(14,15)16)5-9(10)11-4-2-8(6-17)18-11/h1-6H
InChIKey:
BDUFOVWZBTVLPY-UHFFFAOYSA-N

Cite this record

CBID:96529 http://www.chembase.cn/molecule-96529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
IUPAC Traditional name
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
Synonyms
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furaldehyde
5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furancarboxaldehyde
5-[2-Chloro-5-(trifluoromethyl)phenyl]furfural
5-[2-氯-5-(三氟甲基)苯基]-2-呋喃甲醛
5-[2-氯-5-(三氟甲基)苯基]糠醛
CAS Number
259196-40-2
MDL Number
MFCD00274242
PubChem SID
24868360
162083178
PubChem CID
623670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 623670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7951145  LogD (pH = 7.4) 3.7951145 
Log P 3.7951145  Molar Refractivity 60.8251 cm3
Polarizability 23.0905 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-63 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H6ClF3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447765 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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