benzene-1,3-bis(aminium) 4-[4-carboxylato-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoate

• ChemBase ID: 142111
• Molecular Formular: C27H24N2O9
• Molecular Mass: 520.48746
• Monoisotopic Mass: 520.14818036
• SMILES: CCOC(=O)c1cc(ccc1C(=O)[O-])C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)[O-].c1cc(cc(c1)[NH2+])[NH2+]
• Canonical SMILES: [NH2+]c1cccc(c1)[NH2+].CCOC(=O)c1cc(ccc1C(=O)[O-])C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)[O-]
• InChI: InChI=1S/C21H18O9.C6H8N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;7-5-2-1-3-6(8)4-5/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-4H,7-8H2
• InChIKey: QKPNVJGBDLKVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-bis(aminium) 4-[4-carboxylato-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoate
• IUPAC Traditional name: benzene-1,3-bis(aminium) 4-[4-carboxylato-3-(ethoxycarbonyl)benzoyl]-2-(ethoxycarbonyl)benzoate
• Synonyms: 4,4′-Carbonylbis[(2-ethoxycarbonyl)benzoic acid], 1,3-phenylenediamine salt; 4,4′-羰基二[2-(乙氧羰基)苯甲酸], 1,3-亚苯基二胺盐

Database IDs

• CAS Number: 65701-07-7
• MDL Number: MFCD06798111
• PubChem SID: 162236342; 24883498
• PubChem CID: 71310712

CALCULATED PROPERTIES

• Acid pKa: 2.4606435
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.8789253
• LogD (pH = 7.4): -3.5254142
• Log P: 3.4683344
• Molar Refractivity: 126.3679 cm^3
• Polarizability: 39.132366 Å^3
• Polar Surface Area: 149.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1866
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-36/37-66
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1866 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Linear Formula: CO(C6H3(CO2)(CO2C2H5))2 . C6H4(NH3)2

DETAILS

Sigma Aldrich - 646970

Application
Heat reactive aromatic resin solution which can be thermally cured to a cross-linked polyimide.
Packaging
1, 4 L in glass bottle
250 mL in glass bottle