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132123-54-7 molecular structure
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3,4,5-trifluorobenzaldehyde

ChemBase ID: 8148
Molecular Formular: C7H3F3O
Molecular Mass: 160.0933296
Monoisotopic Mass: 160.01359938
SMILES and InChIs

SMILES:
c1c(C=O)cc(F)c(c1F)F
Canonical SMILES:
O=Cc1cc(F)c(c(c1)F)F
InChI:
InChI=1S/C7H3F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-3H
InChIKey:
NLAVHUUABUFSIG-UHFFFAOYSA-N

Cite this record

CBID:8148 http://www.chembase.cn/molecule-8148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trifluorobenzaldehyde
IUPAC Traditional name
3,4,5-trifluorobenzaldehyde
Synonyms
3,4,5-Trifluorobenzaldehyde 98%
3,4,5-Trifluorobenzaldehyde
3,4,5-Trifluorobenzaldehyde
3,4,5-三氟苯甲醛
CAS Number
132123-54-7
EC Number
000-000-0
MDL Number
MFCD00083523
Beilstein Number
7805841
PubChem SID
24877657
160971455
PubChem CID
2776954

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.113854  LogD (pH = 7.4) 2.113854 
Log P 2.113854  Molar Refractivity 33.2912 cm3
Polarizability 11.597551 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)
Melting Point
24-26°C expand Show data source
24-26°C expand Show data source
25 - 27°C expand Show data source
Boiling Point
174 °C(lit.) expand Show data source
174°C expand Show data source
174°C expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
62°C(144°F) expand Show data source
63°C expand Show data source
Density
1.42 expand Show data source
1.42 g/mL at 25 °C(lit.) expand Show data source
1.420 expand Show data source
Refractive Index
1.4780 expand Show data source
n20/D 1.482(lit.) expand Show data source
Hydrophobicity(logP)
1.965 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
61-25-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
53-26-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H360D expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P201-P261-P301 + P310-P305 + P351 + P338-P308 + P313 expand Show data source
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Impurities
≤3% expand Show data source
Linear Formula
F3C6H2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529176 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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