3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 9316
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: c1c(C=O)cccc1C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
• InChIKey: NMTUHPSKJJYGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: m-(trifluoromethyl)benzoyl; 3-(trifluoromethyl)benzaldehyde
• Synonyms: 3-(Trifluoromethyl)benzaldehyde; 3-Formylbenzotrifluoride; alpha,alpha,alpha-Trifluoro-3-tolualdehyde; 3-(Trifluoromethyl)benzaldehyde 97%; α,α,α-Trifluoro-m-tolualdehyde; 3-(Trifluoromethyl)benzaldehyde; alpha,alpha,alpha-Trifluoro-m-tolualdehyde; 3-Trifluoromethylbenzaldehyde; m-TRIFLUOROMETHYLBENZALDEHYDE; α, α, α-Trifluoro-m-tolualdehyde; m-(TRIFLUOROMETHYL) BENZALDEHYDE; α,α,α-三氟间甲苯甲醛; 3-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 454-89-7
• EC Number: 207-228-1
• MDL Number: MFCD00003373
• Beilstein Number: 2327537
• PubChem SID: 24851803; 160972623
• PubChem CID: 67990

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: 13.456357 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Boiling Point: 83-86 °C/30 mmHg(lit.); 83-86°C/30mm; 83-86°C/30mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.30 g/ml; 1.301; 1.301 g/mL at 25 °C(lit.); 1.304
• Refractive Index: 1.465; 1.4650; n20/D 1.465(lit.)
• Hydrophobicity(logP): 2.594

Safety Information

• Storage Condition: 2-8°C
• 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; R:36/37/38
• Safety Statements: 26-36; 26-36/37; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H227; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-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: 95%; 97%
• Linear Formula: CF3C6H4CHO

DETAILS

MP Biomedicals - 02157030

1 ml = approx. 1.30 g

MP Biomedicals - 05205955

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196878

Packaging
5, 25 g in glass bottle