2,6-difluorobenzaldehyde

• ChemBase ID: 9044
• Molecular Formular: C7H4F2O
• Molecular Mass: 142.1028664
• Monoisotopic Mass: 142.02302119
• SMILES: c1ccc(c(c1F)C=O)F
• Canonical SMILES: O=Cc1c(F)cccc1F
• InChI: InChI=1S/C7H4F2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: SOWRUJSGHKNOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzaldehyde
• IUPAC Traditional name: 2,6-difluorobenzaldehyde
• Synonyms: 2,6-Difluorobenzaldehyde; 2,6-Difluorobenzaldehyde 98%; 2,6-Difluorobenzaldehyde; 2,6-二氟苯甲醛

Database IDs

• CAS Number: 437-81-0
• EC Number: 000-000-0
• MDL Number: MFCD00010293
• Beilstein Number: 1935273
• PubChem SID: 24856057; 160972351
• PubChem CID: 136284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9711521
• LogD (pH = 7.4): 1.9711521
• Log P: 1.9711521
• Molar Refractivity: 33.0748 cm^3
• Polarizability: 11.710217 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 - 17°C; 15-17 °C(lit.); 15-17°C; 15-17°C
• Boiling Point: 82-84 °C/15 mmHg(lit.); 82-84°C/15mm; 85-86°C/20mm; 86°C/20mm
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Density: 1.317; 1.317 g/mL at 25 °C(lit.)
• Refractive Index: 1.507; 1.5070; n20/D 1.502(lit.)
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 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
• 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%; 98%
• Linear Formula: F2C6H3CHO

DETAILS

Sigma Aldrich - 265152

Packaging
5, 25 g in glass bottle