2,4-difluorobenzaldehyde

• ChemBase ID: 9042
• Molecular Formular: C7H4F2O
• Molecular Mass: 142.1028664
• Monoisotopic Mass: 142.02302119
• SMILES: c1c(cc(c(c1)C=O)F)F
• Canonical SMILES: O=Cc1ccc(cc1F)F
• InChI: InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
• InChIKey: WCGPCBACLBHDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzaldehyde
• IUPAC Traditional name: 2,4-difluorobenzaldehyde
• Synonyms: 2,4-Difluorobenzaldehyde; 2,4-Difluorobenzaldehyde 98%; 2,4-Difluorobenzaldehyde; 2,4-二氟苯甲醛

Database IDs

• CAS Number: 1550-35-2
• EC Number: 216-287-2
• MDL Number: MFCD00010326
• Beilstein Number: 2243422
• PubChem SID: 24856059; 160972349
• PubChem CID: 73770

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: 11.7081995 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2 - 3°C; 2-3 °C(lit.); 2-3°C; 2-3°C
• Boiling Point: 32°C/3mm; 65-66 °C/17 mmHg(lit.); 65-66°C @ 17mm; 65-66°C/17mm; 65-66°C/17mm
• Flash Point: 131 °F; 55 °C; 55°C; 55°C(131°F)
• Density: 1.299; 1.299 g/ml; 1.299 g/mL at 25 °C(lit.)
• Refractive Index: 1.4980; n20/D 1.498(lit.)
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive; Flammable/Irritant/Air Sensitive/Store under Argon; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 26-36; 7-26-33-37-43-60; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CHO

DETAILS

MP Biomedicals - 02157703

1 ml = approx. 1.30 g

Apollo Scientific Ltd - PC2615B

Tetrahedron Lett., 34, 6525 (1993): ortho-fluoro can be regioselectively displaced by nucleophiles.

Sigma Aldrich - 265179

Packaging
5, 25 g in glass bottle

REFERENCES

• Regioselective nucleophilic displacement of the 2-fluoro substituent with benzyl mercaptide has been utilized in a synthesis of 1,2-benzisothiazole: Tetrahedron Lett., 34, 6525 (1993). For reaction scheme, compare 2',4'-Difluoroacetophenone, A13420.