4-fluoro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7336
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1c(c(cc(c1)C=O)C(F)(F)F)F
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H4F4O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
• InChIKey: BIUDHHGROGJSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Fluoro-3-(trifluoromethyl)benzaldehyde; 3-Trifluoromethyl-4-fluorobenzaldehyde; 4-Fluoro-3-(trifluoromethyl)benzaldehyde; 2-Fluoro-5-formylbenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)benzaldehyde 97%; alpha,alpha,alpha,4-Tetrafluoro-m-tolualdehyde; 4-Fluoro-3-trifluoromethylbenzaldehyde; 4-氟-3-(三氟甲基)苯甲醛; 4-氟-3-三氟甲基苯甲醛

Database IDs

• CAS Number: 67515-60-0
• EC Number: 000-000-0
• MDL Number: MFCD00061314
• Beilstein Number: 1958528
• PubChem SID: 160970643; 24870586
• PubChem CID: 522269

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: 13.382608 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C(lit.); 178°C; 178°C
• Flash Point: 176 °F; 76°C; 76°C(168°F); 80 °C
• Density: 1.408; 1.408 g/mL at 25 °C(lit.)
• Refractive Index: 1.457; 1.4570; n20/D 1.457(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 469335

Packaging
1, 5 g in glass bottle