5-fluoro-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7079
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1(ccc(c(c1)C=O)C(F)(F)F)F
• Canonical SMILES: O=Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-4H
• InChIKey: MITVIZWTPVYRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Trifluoromethyl-5-fluorobenzaldehyde; 5-Fluoro-2-(trifluoromethyl)benzaldehyde; 5-Fluoro-2-(trifluoromethyl)benzaldehyde 97%; alpha,alpha,alpha,5-Tetrafluoro-o-tolualdehyde; 5-Fluoro-2-(trifluoromethyl)benzaldehyde; 5-Fluoro-2-trifluoromethylbenzaldehyde; 5-氟-2-三氟甲基苯甲醛

Database IDs

• CAS Number: 90381-08-1
• EC Number: 000-000-0
• MDL Number: MFCD00236276
• PubChem SID: 160970386
• PubChem CID: 2737538

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: 13.384531 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4495; 1.4510

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• 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%