2-methoxy-5-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93775
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O(c1c(cc(cc1)OC(F)(F)F)C=O)C
• Canonical SMILES: O=Cc1cc(ccc1OC)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-5H,1H3
• InChIKey: ATRDCTRZAJKDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-methoxy-5-(trifluoromethoxy)benzaldehyde
• Synonyms: 2-Formyl-4-(trifluoromethoxy)anisole; 3-Formyl-4-methoxy-alpha,alpha,alpha-trifluoroanisole; 2-Methoxy-5-(trifluoromethoxy)benzaldehyde; 2-Methoxy-5-(trifluoromethoxy)benzaldehyde; 2-甲氧基-5-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 145742-65-0
• MDL Number: MFCD04115958
• PubChem SID: 162080441
• PubChem CID: 2783364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9591885
• LogD (pH = 7.4): 2.9591885
• Log P: 2.9591885
• Molar Refractivity: 42.1755 cm^3
• Polarizability: 16.819483 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-25°C
• Density: 1.36
• Refractive Index: 1.4750

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%