3-fluoro-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7417
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1c(c(cc(c1)C=O)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-4H
• InChIKey: ZVIQXFUBNNGOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)benzaldehyde
• Synonyms: alpha,alpha,alpha,3-Tetrafluoro-p-tolualdehyde; 3-Fluoro-4-(trifluoromethyl)benzaldehyde; 3-Fluoro-4-(trifluoromethyl)benzaldehyde 97%; 3-Fluoro-4-(trifluoromethyl)benzaldehyde; 3-氟-4-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 204339-72-0
• EC Number: 000-000-0
• MDL Number: MFCD00236275
• PubChem SID: 160970724
• PubChem CID: 2737537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7062986
• LogD (pH = 7.4): 2.7062986
• Log P: 2.7062986
• Molar Refractivity: 38.8321 cm^3
• Polarizability: 13.383063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 73°C; 73°C(163°F)
• Refractive Index: 1.454; 1.4540

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%