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19842-76-3 molecular structure
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2,3,5,6-tetrafluorobenzaldehyde

ChemBase ID: 10603
Molecular Formular: C7H2F4O
Molecular Mass: 178.0837928
Monoisotopic Mass: 178.00417756
SMILES and InChIs

SMILES:
c1(cc(c(c(c1F)C=O)F)F)F
Canonical SMILES:
O=Cc1c(F)c(F)cc(c1F)F
InChI:
InChI=1S/C7H2F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1-2H
InChIKey:
YIRYOMXPMOLQSO-UHFFFAOYSA-N

Cite this record

CBID:10603 http://www.chembase.cn/molecule-10603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6-tetrafluorobenzaldehyde
IUPAC Traditional name
2,3,5,6-tetrafluorobenzaldehyde
Synonyms
2,3,5,6-Tetrafluorobenzaldehyde
2,3,5,6-Tetrafluorobenzaldehyde
2,3,5,6-四氟苯甲醛
CAS Number
19842-76-3
MDL Number
MFCD00167387
PubChem SID
160973910
24859757
PubChem CID
601331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 601331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2565558  LogD (pH = 7.4) 2.2565558 
Log P 2.2565558  Molar Refractivity 33.5076 cm3
Polarizability 11.561579 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
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
1.525 expand Show data source
1.525 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4690 expand Show data source
n20/D 1.469(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, AIR SENSITIVE 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
26-36/37/39 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
98% expand Show data source
Linear Formula
HC6F4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328936 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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