2-(2,4-difluorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 19149
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(=O)(C=O)c1c(cc(cc1)F)F.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1F)F.O
• InChI: InChI=1S/C8H4F2O2.H2O/c9-5-1-2-6(7(10)3-5)8(12)4-11;/h1-4H;1H2
• InChIKey: BILNRTMGRXGXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 2,4-Difluorophenylglyoxal hydrate; 2,4-Difluorophenylglyoxal monohydrate; 2,4-Difluorophenylglyoxal hydrate; 2,4-二氟苯基乙二醛 水合物

Database IDs

• CAS Number: 79784-36-4; 1049754-94-0
• MDL Number: MFCD04038287
• Beilstein Number: 4387465
• PubChem SID: 160982456
• PubChem CID: 2782300

CALCULATED PROPERTIES

• Acid pKa: 13.567428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9059678
• LogD (pH = 7.4): 1.9059677
• Log P: 1.9059678
• Molar Refractivity: 37.7499 cm^3
• Polarizability: 13.693346 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C; 52-54°C(dec)

Safety Information

• Storage Warning: 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95%, dry wt. basis; 95+%; 98%

REFERENCES

• Has been employed in the synthesis of biologically-active 1,2,4-triazine derivatives: Heterocycles, 16, 1545 (1981).