3-fluoro-4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93767
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: Fc1c(ccc(c1)C=O)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-4H
• InChIKey: RQLRUBHAAVGRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-Fluoro-4-(trifluoromethoxy)benzaldehyde; 3-Fluoro-4-(trifluoromethoxy)benzaldehyde; 3-氟-4-(三氟甲氧基)苯甲醛

Database IDs

• CAS Number: 473917-15-6
• EC Number: None
• MDL Number: MFCD06660201
• PubChem SID: 162080433
• PubChem CID: 2783358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2595618
• LogD (pH = 7.4): 3.2595618
• Log P: 3.2595618
• Molar Refractivity: 35.9287 cm^3
• Polarizability: 14.198974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4454

Safety Information

• Storage Warning: Air Sensitive; Harmful/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: 97%