4-fluoro-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7073
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1c(cc(c(c1)C=O)C(F)(F)F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H4F4O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
• InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90176-80-0
• MDL Number: MFCD00061313
• Beilstein Number: 5932091
• PubChem SID: 24867279; 160970380
• PubChem CID: 522940

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: 13.383917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115°C; 114 °C(lit.); 114°C
• Flash Point: 134.6 °F; 56°C; 56°C(132°F); 57 °C
• Density: 1.408; 1.408 g/mL at 25 °C(lit.)
• Refractive Index: 1.452; 1.4530; n20/D 1.452(lit.)
• Hydrophobicity(logP): 2.78

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-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
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 436097

Packaging
1, 5 g in glass bottle