4-(Phenylethynyl)benzaldehyde

HCID 609908

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 57341-98-7
Standard SMILES: O=Cc1ccc(C#Cc2ccccc2)cc1
InChIKey: SYCFYQFCFHKYPI-UHFFFAOYSA-N
Molecular formula: C15H10O
Average molar mass: 206.24 g/mol
Monoisotopic mass: 206.07316494

Names & identifiers

Preferred name: 4-(Phenylethynyl)benzaldehyde
IUPAC: 4-(2-phenylethynyl)benzaldehyde
English name: 4-(2-Phenyleth-1-ynyl)benzaldehyde
Molecular formula: C15H10O
Molecular weight: 206.24

Names & synonyms

4-(Phenylethynyl)benzaldehyde57341-98-74-(2-Phenylethynyl)benzaldehydeBenzaldehyde, 4-(phenylethynyl)-p-(Phenylethynyl)benzaldehydeBenzaldehyde, p-phenylethynyl-DTXSID50346142RefChem:289292DTXCID40297215SYCFYQFCFHKYPI-UHFFFAOYSA-N4-(2-Phenyleth-1-ynyl)benzaldehyde4-Phenylethynyl-benzaldehyde

Show more names

BUTTPARK 46\04-33Benzaldehyde, 4-(2-phenylethynyl)-Product English Name: 4-(Phenylethynyl)benzaldehyde

MFCD001145854-phenylethynylbenzaldehyde4-Phenylethynyl-benzaldehyd(4-phenylethynyl)benzaldehydeSCHEMBL1816905SCHEMBL3080258SBB052182AKOS015888780

Database identifiers

CAS: 57341-98-7
PubChem CID: 609908
DTXSID: DTXSID50346142
EC Number: 672-951-5
Nikkaji: J837.766I

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 279

Physicochemical properties

Melting point: 102 °C · 102 °C
Boiling point: 364.2 · 364.2±25.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystalline solid
color: Light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2912290090 · 2912290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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.