3,4-difluorobenzaldehyde

• ChemBase ID: 9038
• Molecular Formular: C7H4F2O
• Molecular Mass: 142.1028664
• Monoisotopic Mass: 142.02302119
• SMILES: c1c(c(cc(c1)C=O)F)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: JPHKMYXKNKLNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzaldehyde
• IUPAC Traditional name: 3,4-difluorobenzaldehyde
• Synonyms: 3,4-Difluorobenzaldehyde; 3,4-Difluorobenzaldehyde 94%; 3,4-Difluorobenzaldehyde; 3,4-Difluorobenzaldehyde; 3,4-二氟苯甲醛

Database IDs

• CAS Number: 34036-07-2
• EC Number: 422-180-3
• MDL Number: MFCD00010328
• Beilstein Number: 2241231
• PubChem SID: 24862939; 24856058; 160972345
• PubChem CID: 588088

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: 11.70488 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Clear Liquid
• Boiling Point: 180°C; 180°C; 66-67°C (dec)
• Flash Point: 150.8 °F; 65°C; 66 °C; 69°C(156°F)
• Density: 1.288; 1.288 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990; 1.500; 1.5000; n20/D 1.5(lit.); n20/D 1.501
• Hydrophobicity(logP): 1.877

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-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: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: F2C6H3CHO

DETAILS

Sigma Aldrich - 265160

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - D445680

3,4-Difluorobenzaldehyde is used in the synthesis of fluorine-substituted analogs of Curcumin (C838500), as chemopreventive and/or therapeutic agents against cancers and/or against the development of drug-resistant cancer.

REFERENCES

• Martini, R., et al.: Chem. Res. Toxicol., 9, 268 (1996)