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386704-12-7 molecular structure
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6-(trifluoromethyl)pyridine-3-carbaldehyde

ChemBase ID: 10066
Molecular Formular: C7H4F3NO
Molecular Mass: 175.1079696
Monoisotopic Mass: 175.02449841
SMILES and InChIs

SMILES:
c1cc(ncc1C=O)C(F)(F)F
Canonical SMILES:
O=Cc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C7H4F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-4H
InChIKey:
MRPAGRCGPAXOGS-UHFFFAOYSA-N

Cite this record

CBID:10066 http://www.chembase.cn/molecule-10066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)pyridine-3-carbaldehyde
IUPAC Traditional name
6-(trifluoromethyl)pyridine-3-carbaldehyde
Synonyms
6-(Trifluoromethyl)nicotinaldehyde
5-Formyl-2-(trifluoromethyl)pyridine
6-(Trifluoromethyl)pyridine-3-carboxaldehyde
6-(Trifluoromethyl)nicotinaldehyde 97%
6-(Trifluoromethyl)nicotinaldehyde
6-(Trifluoromethyl)pyridine-3-carboxaldehyde
2-(Trifluoromethyl)pyridine-5-carboxaldehyde
6-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXALDEHYDE
6-三氟甲基烟醛
6-三氟甲基吡啶-3-醛
CAS Number
386704-12-7
MDL Number
MFCD01862647
PubChem SID
24883076
160973373
PubChem CID
2777762

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7317727  LogD (pH = 7.4) 1.7317746 
Log P 1.7317746  Molar Refractivity 36.0868 cm3
Polarizability 12.699825 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-56 °C expand Show data source
53-55°C expand Show data source
54 - 56 °C expand Show data source
Boiling Point
72-74°C/0.45mm expand Show data source
72-74°C/0.6mm expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Storage Warning
Toxic/Air Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38-43 expand Show data source
Safety Statements
26-28-36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H4F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 640085 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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