2,3,6-trifluorobenzaldehyde

• ChemBase ID: 8190
• Molecular Formular: C7H3F3O
• Molecular Mass: 160.0933296
• Monoisotopic Mass: 160.01359938
• SMILES: c1(c(C=O)c(F)c(F)cc1)F
• Canonical SMILES: O=Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C7H3F3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
• InChIKey: XSBAHBVACIKRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzaldehyde
• IUPAC Traditional name: 2,3,6-trifluorobenzaldehyde
• Synonyms: 2,3,6-Trifluorobenzaldehyde; 2,3,6-Trifluorobenzaldehyde 97%; 2,3,6-Trifluorobenzaldehyde; 2,3,6-三氟苯甲醛

Database IDs

• CAS Number: 104451-70-9
• MDL Number: MFCD00061195
• Beilstein Number: 7701780
• PubChem SID: 160971497; 24868469
• PubChem CID: 517845

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: 11.603023 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159 °C(lit.); 159°C; 173°C; 69°C/10mm
• Flash Point: 168.8 °F; 76 °C; 81°C; 81°C(177°F)
• Density: 1.425; 1.425 g/mL at 25 °C(lit.)
• Refractive Index: 1.4870; 1.488; 1.4880; n20/D 1.487(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338

Product Information

• Purity: 96%; 97%
• Linear Formula: F3C6H2CHO