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40273-47-0 molecular structure
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3-fluoropyridine-4-carbaldehyde

ChemBase ID: 59452
Molecular Formular: C6H4FNO
Molecular Mass: 125.1004632
Monoisotopic Mass: 125.02769197
SMILES and InChIs

SMILES:
c1c(c(ccn1)C=O)F
Canonical SMILES:
O=Cc1ccncc1F
InChI:
InChI=1S/C6H4FNO/c7-6-3-8-2-1-5(6)4-9/h1-4H
InChIKey:
KLKQXQXSZCNWLZ-UHFFFAOYSA-N

Cite this record

CBID:59452 http://www.chembase.cn/molecule-59452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoropyridine-4-carbaldehyde
IUPAC Traditional name
3-fluoropyridine-4-carbaldehyde
Synonyms
3-Fluoropyridine-4-carboxaldehyde
3-Fluoro-4-formylpyridine
3-Fluoroisonicotinaldehyde
3-Fluoro-4-pyridinecarbaldehyde
3-Fluoroisonicotinaldehyde
3-Fluoro-4-pyridinecarbaldehyde
3-氟-4-吡啶甲醛
CAS Number
40273-47-0
MDL Number
MFCD06410686
PubChem SID
24883331
162064215
PubChem CID
2763003

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6107583  LogD (pH = 7.4) 0.61077744 
Log P 0.6107777  Molar Refractivity 30.7015 cm3
Polarizability 11.069625 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)
Boiling Point
70 °C/25 mmHg(lit.) expand Show data source
70°C/25mm expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
67°C expand Show data source
Density
1.255 expand Show data source
1.2550 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5170 expand Show data source
n20/D 1.5170(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-36/37/38-43 expand Show data source
Safety Statements
26-36/37 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
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, 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
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4FNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 644315 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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