2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 9307
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: FC(F)(F)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H
• InChIKey: ZDVRPKUWYQVVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: o-(trifluoromethyl)benzoyl; 2-(trifluoromethyl)benzaldehyde
• Synonyms: 2-(Trifluoromethyl)benzaldehyde; 2-Formylbenzotrifluoride; 2-(Trifluoromethyl)benzaldehyde 98%; 2-Trifluoromethylbenzaldehyde; alpha,alpha,alpha-Trifluoro-o-tolualdehyde; α,α,α-Trifluoro-o-tolualdehyde; 2-(Trifluoromethyl)benzaldehyde; α,α,α-三氟邻甲苯甲醛; 2-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 447-61-0
• EC Number: 207-185-9
• MDL Number: MFCD00003337
• Beilstein Number: 2045512
• PubChem SID: 160972614; 24855067
• PubChem CID: 123067

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: 13.457373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C; -40°C
• Boiling Point: 70-71°C/15mm; 70-71°C/16mm; 70-71°C/16mm
• Flash Point: 141.8 °F; 61 °C; 61°C; 61°C(141°F)
• Density: 1.32 g/mL at 25 °C(lit.); 1.320; 1.322
• Refractive Index: 1.466; 1.4660; n20/D 1.466(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• 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; P280G-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%; 98%
• Linear Formula: CF3C6H4CHO

DETAILS

Sigma Aldrich - 250694

Packaging
25, 100 g in glass bottle