2,4,6-trifluorobenzaldehyde

• ChemBase ID: 70193
• Molecular Formular: C7H3F3O
• Molecular Mass: 160.0933296
• Monoisotopic Mass: 160.01359938
• SMILES: C(=O)c1c(cc(cc1F)F)F
• Canonical SMILES: O=Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
• InChIKey: KPJIEPBITZLHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzaldehyde
• IUPAC Traditional name: 2,4,6-trifluorobenzaldehyde
• Synonyms: 2,4,6-Trifluorobenzaldehyde 98%; 2,4,6-Trifluorobenzaldehyde; 2,4,6-Trifluorobenzaldehyde; 2,4,6-三氟苯甲醛

Database IDs

• CAS Number: 58551-83-0
• MDL Number: MFCD00061197
• Beilstein Number: 6800184
• PubChem SID: 162035916
• PubChem CID: 521845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.113854
• LogD (pH = 7.4): 2.113854
• Log P: 2.113854
• Molar Refractivity: 33.2912 cm^3
• Polarizability: 11.603881 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 63-68°C
• Boiling Point: 165°C
• Density: 1.407

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%; 98%