benzene-1,2,3-tricarboxylic acid dihydrate

• ChemBase ID: 104135
• Molecular Formular: C9H10O8
• Molecular Mass: 246.1709
• Monoisotopic Mass: 246.03756728
• SMILES: O.O.OC(=O)c1cccc(C(=O)O)c1C(=O)O
• Canonical SMILES: OC(=O)c1c(cccc1C(=O)O)C(=O)O.O.O
• InChI: InChI=1S/C9H6O6.2H2O/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
• InChIKey: HFUPKLOIWLIWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3-tricarboxylic acid dihydrate
• IUPAC Traditional name: hemimellitic acid dihydrate
• Synonyms: Hemimellitic acid; 1,2,3-BENZENETRICARBOXYLIC ACID; Benzene-1,2,3-tricarboxylic acid dihydrate

Database IDs

• CAS Number: 36362-97-7
• MDL Number: MFCD00149097
• PubChem SID: 162091486
• PubChem CID: 44134567

CALCULATED PROPERTIES

• Acid pKa: 2.2311928
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.712916
• LogD (pH = 7.4): -6.8189883
• Log P: 0.94599456
• Molar Refractivity: 47.8266 cm^3
• Polarizability: 17.582567 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02154821

(Hemimellitic acid) Dihydrate Crystalline