Home > Compound List > Compound details
94098-56-3 molecular structure
click picture or here to close

5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde

ChemBase ID: 95843
Molecular Formular: C12H7F3O2
Molecular Mass: 240.1779896
Monoisotopic Mass: 240.03981412
SMILES and InChIs

SMILES:
o1c(ccc1C=O)c1c(cccc1)C(F)(F)F
Canonical SMILES:
O=Cc1ccc(o1)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C12H7F3O2/c13-12(14,15)10-4-2-1-3-9(10)11-6-5-8(7-16)17-11/h1-7H
InChIKey:
BECHPBVVELWRBW-UHFFFAOYSA-N

Cite this record

CBID:95843 http://www.chembase.cn/molecule-95843.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
IUPAC Traditional name
5-[2-(trifluoromethyl)phenyl]furan-2-carbaldehyde
Synonyms
5-[2-(trifluoromethyl)phenyl]-2-furaldehyde
5-[2-(Trifluoromethyl)phenyl-2-furancarboxaldehyde
5-[2-(Trifluoromethyl)phenyl]furfural
5-[2-(三氟甲基)苯基]-2-呋喃甲醛
5-[2-(三氟甲基)苯基]糠醛
CAS Number
94098-56-3
MDL Number
MFCD00274240
PubChem SID
24868357
162082492
PubChem CID
688280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1910698  LogD (pH = 7.4) 3.1910698 
Log P 3.1910698  Molar Refractivity 56.0203 cm3
Polarizability 21.111284 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
41-44 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H7F3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447749 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle