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67515-60-0 molecular structure
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4-fluoro-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 7336
Molecular Formular: C8H4F4O
Molecular Mass: 192.1103728
Monoisotopic Mass: 192.01982763
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)C(F)(F)F)F
Canonical SMILES:
O=Cc1ccc(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C8H4F4O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
InChIKey:
BIUDHHGROGJSHN-UHFFFAOYSA-N

Cite this record

CBID:7336 http://www.chembase.cn/molecule-7336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
4-fluoro-3-(trifluoromethyl)benzaldehyde
Synonyms
4-Fluoro-3-(trifluoromethyl)benzaldehyde
3-Trifluoromethyl-4-fluorobenzaldehyde
4-Fluoro-3-(trifluoromethyl)benzaldehyde
2-Fluoro-5-formylbenzotrifluoride
4-Fluoro-3-(trifluoromethyl)benzaldehyde 97%
alpha,alpha,alpha,4-Tetrafluoro-m-tolualdehyde
4-Fluoro-3-trifluoromethylbenzaldehyde
4-氟-3-(三氟甲基)苯甲醛
4-氟-3-三氟甲基苯甲醛
CAS Number
67515-60-0
EC Number
000-000-0
MDL Number
MFCD00061314
Beilstein Number
1958528
PubChem SID
160970643
24870586
PubChem CID
522269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7062986  LogD (pH = 7.4) 2.7062986 
Log P 2.7062986  Molar Refractivity 38.8321 cm3
Polarizability 13.382608 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
178 °C(lit.) expand Show data source
178°C expand Show data source
178°C expand Show data source
Flash Point
176 °F expand Show data source
76°C expand Show data source
76°C(168°F) expand Show data source
80 °C expand Show data source
Density
1.408 expand Show data source
1.408 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.457 expand Show data source
1.4570 expand Show data source
n20/D 1.457(lit.) 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
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
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% expand Show data source
Linear Formula
FC6H3(CF3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 469335 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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