4-(4-nitrophenoxy)benzaldehyde

• ChemBase ID: 140930
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1cc(ccc1C=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-9H
• InChIKey: OCHOSUFDGPHRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-nitrophenoxy)benzaldehyde
• Synonyms: 4-(4-Nitrophenoxy)benzaldehyde; 4-(4-硝基苯氧基)苯甲醛

Database IDs

• CAS Number: 50961-54-1
• MDL Number: MFCD06496623
• PubChem SID: 24884516; 162235167
• PubChem CID: 4739591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1260195
• LogD (pH = 7.4): 3.1260195
• Log P: 3.1260195
• Molar Refractivity: 66.2075 cm^3
• Polarizability: 24.426128 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-43-50/53
• Safety Statements: 26-36/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661279

Packaging
1, 5 g in glass bottle