3-fluoro-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7557
• Molecular Formular: C8H4F4O
• Molecular Mass: 192.1103728
• Monoisotopic Mass: 192.01982763
• SMILES: c1(cc(cc(c1)C=O)F)C(F)(F)F
• Canonical SMILES: O=Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F4O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H
• InChIKey: UZZYXZWSOWQPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188815-30-7
• EC Number: 000-000-0
• MDL Number: MFCD00061312
• Beilstein Number: 9121754
• PubChem SID: 160970864; 24877662
• PubChem CID: 605686

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: 13.38352 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175 °C(lit.); 175°C; 175°C
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.376; 1.376 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; 1.4490; 1.4500; n20/D 1.45(lit.)
• Hydrophobicity(logP): 2.78

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Keep Cold/Store under Argon
• 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
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: F3CC6H3(F)CHO

DETAILS

Sigma Aldrich - 529206

Packaging
5 g in glass bottle