5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid

• ChemBase ID: 137251
• Molecular Formular: C15H9NO9
• Molecular Mass: 347.23326
• Monoisotopic Mass: 347.02773087
• SMILES: c1cc(c(cc1C(=O)O)[N+](=O)[O-])Oc1cc(cc(c1)C(=O)O)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Oc1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)
• InChIKey: MKKODOYJRMAENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(4-Carboxy-2-nitrophenoxy)isophthalic acid; 5-(4-羧基-2-硝基苯氧基)间苯二甲酸

Database IDs

• CAS Number: 143193-46-8
• MDL Number: MFCD00134363
• PubChem SID: 24863126; 162231516
• PubChem CID: 3411477

CALCULATED PROPERTIES

• Acid pKa: 3.2077122
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.7543828
• LogD (pH = 7.4): -7.3482213
• Log P: 2.386266
• Molar Refractivity: 81.3921 cm^3
• Polarizability: 29.842327 Å^3
• Polar Surface Area: 166.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HO2CC6H3(NO2)OC6H3-1,3-(CO2H)2