4-(2-formylphenoxy)benzonitrile

• ChemBase ID: 297500
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1ccc(c(c1)C=O)Oc1ccc(cc1)C#N
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)C#N
• InChI: InChI=1S/C14H9NO2/c15-9-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)10-16/h1-8,10H
• InChIKey: PHXACBMAMQKNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-formylphenoxy)benzonitrile
• IUPAC Traditional name: 4-(2-formylphenoxy)benzonitrile
• Synonyms: 4-(2-Formylphenoxy)benzonitrile; 4-2-甲酰基苯氧基苯腈

Database IDs

• CAS Number: 478043-88-8
• MDL Number: MFCD02082006
• PubChem SID: 180683031
• PubChem CID: 1477377

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: 24.37933 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A