2-(5-methoxy-2-nitrophenyl)propanedial hydrate

• ChemBase ID: 10098
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: c1(ccc(c(c1)C(C=O)C=O)[N+](=O)[O-])OC.O
• Canonical SMILES: O=CC(c1cc(OC)ccc1[N+](=O)[O-])C=O.O
• InChI: InChI=1S/C10H9NO5.H2O/c1-16-8-2-3-10(11(14)15)9(4-8)7(5-12)6-13;/h2-7H,1H3;1H2
• InChIKey: SKQBOFQBGCIELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-2-nitrophenyl)propanedial hydrate
• IUPAC Traditional name: 2-(5-methoxy-2-nitrophenyl)propanedial hydrate
• Synonyms: 2-(5-Methoxy-2-nitrophenyl)malondialdehyde monohydrate

Database IDs

• CAS Number: 205692-61-1
• MDL Number: MFCD00216510
• PubChem SID: 160973405
• PubChem CID: 44717127

CALCULATED PROPERTIES

• Acid pKa: -1.4889559
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3883655
• LogD (pH = 7.4): -2.3884346
• Log P: 0.8107534
• Molar Refractivity: 55.5944 cm^3
• Polarizability: 20.499464 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C; 105-108°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false