4-[2-(4-carboxy-2-nitrophenyl)ethenyl]-3-nitrobenzoic acid

• ChemBase ID: 143313
• Molecular Formular: C16H10N2O8
• Molecular Mass: 358.2592
• Monoisotopic Mass: 358.04371529
• SMILES: c1cc(c(cc1C(=O)O)[N+](=O)[O-])/C=C/c1ccc(cc1[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1/C=C/c1ccc(cc1[N+](=O)[O-])C(=O)O)C(=O)O
• InChI: InChI=1S/C16H10N2O8/c19-15(20)11-5-3-9(13(7-11)17(23)24)1-2-10-4-6-12(16(21)22)8-14(10)18(25)26/h1-8H,(H,19,20)(H,21,22)
• InChIKey: LSIRFWJQXQJPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carboxy-2-nitrophenyl)ethenyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[2-(4-carboxy-2-nitrophenyl)ethenyl]-3-nitrobenzoic acid
• Synonyms: H2DNSDC; 2,2′-Dinitro-4,4′-stilbenedicarboxylic acid; 2,2′-二硝基-4,4′-二苯乙烯二羧酸

Database IDs

• CAS Number: 1202689-44-8
• MDL Number: MFCD16621477
• PubChem SID: 162237534
• PubChem CID: 58019450

CALCULATED PROPERTIES

• Acid pKa: 3.5198443
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.14415994
• LogD (pH = 7.4): -2.997113
• Log P: 3.5082211
• Molar Refractivity: 90.6746 cm^3
• Polarizability: 32.11884 Å^3
• Polar Surface Area: 166.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H400
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H10N2O8

DETAILS

Sigma Aldrich - 721239

Packaging
500 mg in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight