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4-Pyridinecarboxaldehyde(CAS No. 872-85-5)

4-Pyridinecarboxaldehyde C6H5NO (cas 872-85-5) Molecular Structure

872-85-5 Structure

Identification and Related Records

【Name】
4-Pyridinecarboxaldehyde
【Iupac name】
pyridine-4-carbaldehyde
【CAS Registry number】
872-85-5
【Synonyms】
Isonicotinaldehyde
Pyridine-4-carboxaldehyde
Pyridine-4-aldehyde
4-Pyridine carboxyaldehyde
【EINECS(EC#)】
212-832-3
【Molecular Formula】
C6H5NO (Products with the same molecular formula)
【Molecular Weight】
107.11
【Inchi】
InChI=1/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
【InChIKey】
BGUWFUQJCDRPTL-UHFFFAOYSA-N
【Canonical SMILES】
C1=CN=CC=C1C=O
【MOL File】
872-85-5.mol

Chemical and Physical Properties

【Appearance】
clear yellow-brown liquid
【Density】
1.138
【Melting Point】
-4--2℃
【Boiling Point】
198℃
【Refractive Index】
1.542-1.545
【Flash Point】
82℃
【Water】
20 g/L (20℃)
【Solubilities】
20 g/L (20 °C)
【Color/Form】
clear brown-yellow
【Stability】
No data.
【HS Code】
29333999
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:107.11 [g/mol]
Molecular Formula:C6H5NO
XLogP3:0.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:107.037114
MonoIsotopic Mass:107.037114
Topological Polar Surface Area:30
Heavy Atom Count:8
Formal Charge:0
Complexity:76.6
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R10;R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
3.2
【Hazard Note】

Irritant/Keep Cold/Air Sensitive

【Safety】

Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes:?IrritantXi,FlammableF
Risk Statements: 36/37/38-10?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R10:Flammable.
Safety Statements: 26-36-36/37/39-16?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S16:Keep away from sources of ignition.
RIDADR: UN 1989
WGK Germany: 1
RTECS: NR9400000
Hazard Note: Irritant/Keep Cold/Air Sensitive
HazardClass: 3.2
PackingGroup?of Isonicotinaldehyde (CAS NO.872-85-5):?III

【PackingGroup 】
III
【Sensitive】
Air Sensitive
【Transport】
UN 1989
【Specification】

?Isonicotinaldehyde (CAS NO.872-85-5), its Synonyms are Pyridine-4-carbaldehyde ; p-Pyridinealdehyde ; Isonicotinic aldehyde ; 4-Formylpyridine ; 4-Pyridinealdehyde ; 4-Pyridylaldehyde .

【Report】

Reported in EPA TSCA Inventory.

Supplier Location

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