2-oxo-2-(4-phenoxyphenyl)acetaldehyde hydrate

• ChemBase ID: 66244
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: C(=O)(C=O)c1ccc(cc1)Oc1ccccc1.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)Oc1ccccc1.O
• InChI: InChI=1S/C14H10O3.H2O/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12;/h1-10H;1H2
• InChIKey: AVDIBXWPGWASQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(4-phenoxyphenyl)acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-(4-phenoxyphenyl)acetaldehyde hydrate
• Synonyms: 4-Phenoxyphenylglyoxal hydrate; 4-Phenoxyphenylglyoxal hydrate 95%

Database IDs

• CAS Number: 92254-55-2
• MDL Number: MFCD08705866
• PubChem SID: 162031983
• PubChem CID: 21158021

CALCULATED PROPERTIES

• Acid pKa: 14.430735
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1208513
• LogD (pH = 7.4): 3.1208513
• Log P: 3.1208513
• Molar Refractivity: 63.5579 cm^3
• Polarizability: 24.455505 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%