2-(4-Pyridinyl)benzaldehyde

HCID 642850CAS 176526-00-4

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Basic information

Standard SMILES: O=Cc1ccccc1-c1ccncc1
InChIKey: HPSCYFZOYJSYGZ-UHFFFAOYSA-N
Molecular formula: C12H9NO
Average molar mass: 183.21 g/mol
Monoisotopic mass: 183.06841391

Names & identifiers

Preferred name: 2-(4-Pyridinyl)benzaldehyde
IUPAC: 2-pyridin-4-ylbenzaldehyde
English name: 2-(4-Pyridyl)benzaldehyde
Molecular formula: C12H9NO
Molecular weight: 183.21

Names & synonyms

176526-00-42-(4-Pyridinyl)benzaldehyde2-(pyridin-4-yl)benzaldehyde2-(4-Pyridyl)benzaldehyde2-pyridin-4-ylbenzaldehyde2-Pyridin-4-yl-benzaldehydebenzaldehyde, 2-(4-pyridinyl)-MFCD026840982-Pyridin-4-yl-benzaldehyd4-pyridyl-benzaldehydeAKOS BAR-1759SCHEMBL612351

Show more names

2-PYRIDIN-4-YL-BENZALDEHYDE, 95+%

CHEMBL4472471SCHEMBL31300204DTXSID40349086HPSCYFZOYJSYGZ-UHFFFAOYSA-NAR1223SBB067477AKOS004116771AS-45060

Database identifiers

CAS: 176526-00-4
PubChem CID: 642850
DTXSID: DTXSID40349086
ChEMBL: CHEMBL4472471
EC Number: 156-831-5
Nikkaji: J2.094.229K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 187

Physicochemical properties

Boiling point: 342.8 · 342.8±25.0 °C(Predicted)
Density: 1.147 · 1.147±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.76 · 4.76±0.10(Predicted)
Appearance: Off-white to light yellow Solid
CAS DataBase Reference: 176526 · 176526-00-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
Hazard Note: Harmful

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.