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500-22-1 molecular structure
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pyridine-3-carbaldehyde

ChemBase ID: 80519
Molecular Formular: C6H5NO
Molecular Mass: 107.11
Monoisotopic Mass: 107.03711379
SMILES and InChIs

SMILES:
n1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccnc1
InChI:
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKey:
QJZUKDFHGGYHMC-UHFFFAOYSA-N

Cite this record

CBID:80519 http://www.chembase.cn/molecule-80519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-3-carbaldehyde
IUPAC Traditional name
3-pyridinecarboxaldehyde
Synonyms
Pyridine-3-carboxaldehyde
3-Formylpyridine
Nicotinaldehyde 98%
Nicotinaldehyde
3-Pyridinecarboxaldehyde
3-Pyridinaldehyde
3-Pyridinealdehyde
3-Pyridylaldehyde
3-Pyridylcarboxaldehyde
3-Pyridylcarboxyaldehyde
NSC 8952
Nicotinealdehyde
Nicotinic aldehyde
Pyridine-3-carbaldehyde
Pyridine-5-carboxaldehyde
Rowalind
m-Formylpyridine
β-Formylpyridine
β-Pyridinecarbonaldehyde
3-Pyridinecarboxaldehyde
nicotinaldehyde
Pyridine-3-carboxaldehyde
吡啶-3-甲醛
3-吡啶甲醛
吡啶-3-甲醛
CAS Number
500-22-1
EC Number
207-900-4
MDL Number
MFCD00006382
Beilstein Number
105343
PubChem SID
162067639
24898656
24888036
PubChem CID
10371

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45895132  LogD (pH = 7.4) 0.46795937 
Log P 0.46807572  Molar Refractivity 30.4851 cm3
Polarizability 11.323453 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)
Solubility
Chloroform expand Show data source
Apperance
clear brown-yellow liquid (clear) expand Show data source
Pale Yellow Oil expand Show data source
Melting Point
ca 8°C expand Show data source
Boiling Point
78-81 °C/10 mmHg(lit.) expand Show data source
95-97°C/15mm expand Show data source
95-97°C/15mm expand Show data source
Flash Point
35 °C expand Show data source
35°C expand Show data source
60°C(140°F) expand Show data source
95 °F expand Show data source
Density
1.138 expand Show data source
1.141 expand Show data source
1.141 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5490 expand Show data source
n20/D 1.549 expand Show data source
n20/D 1.549(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Flammable/Harmful/Irritant/Corrosive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
RTECS
QS2980000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1989 expand Show data source
UN2924 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22-37/38-41-43 expand Show data source
34-43 expand Show data source
Safety Statements
24-26-36/37/39-45 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H315-H317-H318-H335 expand Show data source
H314-H318-H226-H317 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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
RID/ADR
UN 1989 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H5NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P62208 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - P991450 external link
3-Pyridinecarboxaldehyde is a substituted pyridine with niacin activity. 3-Pyridinecarboxaldehyde is a component of tobacco smoke.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shibata, K. et al.: Bitamin, 66, 591 (1992)
  • • Florin, I. et al.: Toxicology, 15, 219 (1992)
  • • The addition to acrylonitrile, catalyzed by NaCN, is an illustrative example of the Stetter reaction: Org. Synth. Coll., 6, 866 (1988). For alternative conditions, see 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride, L08750.
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PATENTS

PATENTS

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INTERNET

INTERNET

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