4-methoxy-3-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 99671
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=Cc1cc(c(cc1)OC)OC(F)(F)F
• Canonical SMILES: COc1ccc(cc1OC(F)(F)F)C=O
• InChI: InChI=1S/C9H7F3O3/c1-14-7-3-2-6(5-13)4-8(7)15-9(10,11)12/h2-5H,1H3
• InChIKey: FFXBLEVIHWURLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethoxy)benzaldehyde
• Synonyms: 4-Methoxy-3-(trifluoromethoxy)benzaldehyde; 4-Methoxy-3-(trifluoromethoxy)benzaldehyde; 4-甲氧基-3-三氟甲氧基苯甲醛

Database IDs

• CAS Number: 853771-90-1
• EC Number: None
• MDL Number: MFCD08062376
• PubChem SID: 162085929
• PubChem CID: 24721070

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: 16.819418 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.488; 1.4880

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%