2-(3-fluorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 15499
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(C=O)c1cc(ccc1)F.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)F.O
• InChI: InChI=1S/C8H5FO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
• InChIKey: VGFHAWFFIQFSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3-Fluorophenylglyoxal hydrate; 3-Fluorophenylglyoxal hydrate; 3-氟苯基乙二醛 水合物

Database IDs

• CAS Number: 121247-01-6; 101906-06-3
• MDL Number: MFCD05664101; MFCD06800769
• Beilstein Number: 3537863
• PubChem SID: 160978806
• PubChem CID: 2783267

CALCULATED PROPERTIES

• Acid pKa: 14.080469
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.763266
• LogD (pH = 7.4): 1.7632658
• Log P: 1.763266
• Molar Refractivity: 37.5335 cm^3
• Polarizability: 13.862969 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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