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35295-35-3 molecular structure
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3-(1,1,2,2-tetrafluoroethoxy)benzaldehyde

ChemBase ID: 7117
Molecular Formular: C9H6F4O2
Molecular Mass: 222.1363528
Monoisotopic Mass: 222.03039231
SMILES and InChIs

SMILES:
c1cc(cc(c1)C=O)OC(C(F)F)(F)F
Canonical SMILES:
O=Cc1cccc(c1)OC(C(F)F)(F)F
InChI:
InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-2-6(4-7)5-14/h1-5,8H
InChIKey:
LAFOZKQZOGJYKC-UHFFFAOYSA-N

Cite this record

CBID:7117 http://www.chembase.cn/molecule-7117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
IUPAC Traditional name
3-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
Synonyms
3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde
3-Formyl-alpha,alpha,beta,beta-tetrafluorophenetole
3-(2H-Tetrafluoroethoxy)benzaldehyde 95%
3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde
3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde
3-(1,1,2,2-四氟乙氧基)苯甲醛
CAS Number
35295-35-3
EC Number
252-496-5
MDL Number
MFCD00039574
PubChem SID
160970424
24861018
PubChem CID
118803

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.81184  H Acceptors
H Donor LogD (pH = 5.5) 2.8425512 
LogD (pH = 7.4) 2.8425512  Log P 2.8425512 
Molar Refractivity 44.2307 cm3 Polarizability 15.975068 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
Boiling Point
95-97°C/9mm expand Show data source
Flash Point
102 °C expand Show data source
102.2°C expand Show data source
215.6 °F expand Show data source
Density
1.393 expand Show data source
1.393 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.454 expand Show data source
1.4540 expand Show data source
n20/D 1.454(lit.) expand Show data source
Hydrophobicity(logP)
3.64 expand Show data source
Storage Warning
Irritant/Air Sensitive/Moisture Sensitive/Store under Argon expand Show data source
TOXIC expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37/39 expand Show data source
TSCA Listed
false 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Linear Formula
F2CHCF2OC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341991 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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