3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid hydrate

• ChemBase ID: 10196
• Molecular Formular: C10H9NO7
• Molecular Mass: 255.18096
• Monoisotopic Mass: 255.03790163
• SMILES: c1(ccc(c(c1)C(C=O)C=O)[N+](=O)[O-])C(=O)O.O
• Canonical SMILES: O=CC(c1cc(ccc1[N+](=O)[O-])C(=O)O)C=O.O
• InChI: InChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,7H,(H,14,15);1H2
• InChIKey: SWNCDLAMOWGSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid hydrate
• IUPAC Traditional name: 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid hydrate
• Synonyms: 2-(5-Carboxy-2-nitrophenyl)malondialdehyde monohydrate; 2-(5-Hydroxycarbonyl-2-nitrophenyl)-malondialdehyde monohydrate

Database IDs

• CAS Number: 205680-84-8
• MDL Number: MFCD00216507
• PubChem SID: 160973503
• PubChem CID: 2736543

CALCULATED PROPERTIES

• Acid pKa: -1.5310242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2081795
• LogD (pH = 7.4): -5.81249
• Log P: 0.62600756
• Molar Refractivity: 56.3874 cm^3
• Polarizability: 20.422071 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C(dec); 214-216(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false