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659-28-9 molecular structure
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4-(trifluoromethoxy)benzaldehyde

ChemBase ID: 9214
Molecular Formular: C8H5F3O2
Molecular Mass: 190.1193096
Monoisotopic Mass: 190.02416406
SMILES and InChIs

SMILES:
O(C(F)(F)F)c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
InChIKey:
XQNVDQZWOBPLQZ-UHFFFAOYSA-N

Cite this record

CBID:9214 http://www.chembase.cn/molecule-9214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
4-(trifluoromethoxy)benzaldehyde
Synonyms
4-Trifluoromethoxybenzaldehyde
α,α,α-Trifluoroanisaldehyde
4-(Trifluoromethoxy)benzaldehyde
4-(Trifluoromethoxy)benzaldehyde
4-(Trifluoromethoxy)benzaldehyde 98%
p-Trifluoromethoxybenzaldehyde
α,α,α-三氟茴香醛
4-(三氟甲氧基)苯甲醛
CAS Number
659-28-9
EC Number
211-531-4
MDL Number
MFCD00041530
Beilstein Number
1949135
PubChem SID
160972521
24863079
24889557
PubChem CID
69573

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1168597  LogD (pH = 7.4) 3.1168597 
Log P 3.1168597  Molar Refractivity 35.7123 cm3
Polarizability 14.256231 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)
Boiling Point
80°C/16mm expand Show data source
93 °C/27 mmHg(lit.) expand Show data source
93°C/27mm expand Show data source
93°C/27mm expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
70°C expand Show data source
71°C(159°F) expand Show data source
Density
1.331 expand Show data source
1.331 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.458 expand Show data source
1.4580 expand Show data source
n20/D 1.458 expand Show data source
n20/D 1.458(lit.) expand Show data source
Hydrophobicity(logP)
2.888 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant 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
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
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
≥97.0% (GC) expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
CF3OC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370606 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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