2-(3,4-difluorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 15497
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(=O)(C=O)c1cc(c(cc1)F)F.O
• Canonical SMILES: O=CC(=O)c1ccc(c(c1)F)F.O
• InChI: InChI=1S/C8H4F2O2.H2O/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-4H;1H2
• InChIKey: FFYIMFMDGMXVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3,4-Difluorophenylglyoxal hydrate; 3,4-Difluorophenylglyoxal monohydrate 95%; 3,4-Difluorophenylglyoxal hydrate; 3,4-二氟苯基乙二醛 水合物

Database IDs

• CAS Number: 79784-34-2
• MDL Number: MFCD03453081
• Beilstein Number: 2574671
• PubChem SID: 160978804
• PubChem CID: 2782289

CALCULATED PROPERTIES

• Acid pKa: 14.15749
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9059678
• LogD (pH = 7.4): 1.9059678
• Log P: 1.9059678
• Molar Refractivity: 37.7499 cm^3
• Polarizability: 13.690095 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 85-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CY1430000
• 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: 97%; 98%; 98%, dry wt. basis