4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 9300
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: FC(F)(F)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
• InChIKey: BEOBZEOPTQQELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-(trifluoromethyl)benzaldehyde; p-(trifluoromethyl)benzoyl
• Synonyms: 4-Trifluoromethylbenzaldehyde; α,α,α-Trifluoro-p-tolualdehyde; 4-(Trifluoromethyl)benzaldehyde; alpha,alpha,alpha-Trifluoro-p-tolualdehyde; 4-(Trifluoromethyl)benzaldehyde 98%; 4-(Trifluoromethyl)benzaldehyde; p-(TRIFLUOROMETHYL) BENZALDHYDE; α,α,α-三氟对甲苯甲醛; 4-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 455-19-6
• EC Number: 207-240-7
• MDL Number: MFCD00006952
• Beilstein Number: 1101680
• PubChem SID: 24889559; 160972607; 24853466
• PubChem CID: 67996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5635967
• LogD (pH = 7.4): 2.5635967
• Log P: 2.5635967
• Molar Refractivity: 38.6157 cm^3
• Polarizability: 13.4562235 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-2°C
• Boiling Point: 66-67 °C/13 mmHg(lit.); 66-67°C/13mm; 80-81°C/25mm; 80-81°C/25mm
• Flash Point: 149 °F; 65 °C; 65°C(149°F); 68°C
• Density: 1.275; 1.275 g/mL at 25 °C(lit.); 1.30 g/ml
• Refractive Index: 1.463; 1.4630; n20/D 1.463(lit.); n20/D 1.464

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26; 26-36/37; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-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: ≥97.0% (GC); 95%; 97+%; 98%
• Grade: purum
• Linear Formula: CF3C6H4CHO

DETAILS

MP Biomedicals - 02157031

Purity: 95%
1 ml = approx. 1.30 g

Sigma Aldrich - 224944

Packaging
10, 50 g in glass bottle
Application
Useful reagent in kinetic studies1 of the Wittig reaction2,3 and in the asymmetric synthesis of alcohols.4,5
Other Notes
May form precipitate upon standing which does not affect use. Warm gently to redissolve solid.