4-(4-formylphenoxy)benzonitrile

• ChemBase ID: 140801
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1cc(ccc1C=O)Oc1ccc(cc1)C#N
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C14H9NO2/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,10H
• InChIKey: PYODQZCRZBCXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-formylphenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-formylphenoxy)benzonitrile
• Synonyms: 4-(4-Cyanophenoxy)benzaldehyde; 4-(4-Formylphenoxy)benzonitrile; 4-(4-氰基苯氧基)苯甲醛; 4-(4-甲酰苯氧基)苄腈

Database IDs

• CAS Number: 90178-71-5
• MDL Number: MFCD08276813
• PubChem SID: 162235041; 24884524
• PubChem CID: 613806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0421314
• LogD (pH = 7.4): 3.0421314
• Log P: 3.0421314
• Molar Refractivity: 64.6044 cm^3
• Polarizability: 24.376783 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-93 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: NCC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661341

Packaging
1, 5 g in glass bottle