benzene-1,2,3,4,5,6-hexacarboxylic acid

• ChemBase ID: 1455
• Molecular Formular: C12H6O12
• Molecular Mass: 342.16884
• Monoisotopic Mass: 341.98592563
• SMILES: OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• InChIKey: YDSWCNNOKPMOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3,4,5,6-hexacarboxylic acid
• IUPAC Traditional name: mellitic acid
• Synonyms: Benzene Hexacarboxylic Acid; Mellitic acid; Graphitic acid; Benzenehexacarboxylic acid; Mellitic acid; benzene-1,2,3,4,5,6-hexacarboxylic acid; 苯六羧酸; 苯六酸

Database IDs

• CAS Number: 517-60-2
• EC Number: 208-243-6
• MDL Number: MFCD00002469
• Beilstein Number: 2228443
• PubChem SID: 24896757; 46504917; 160964914; 24882786
• PubChem CID: 2334
• CHEBI ID: 41089
• Chemspider ID: 2244
• DrugBank ID: DB01681
• Wikipedia Title: Mellitic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.77215606
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -10.192283
• LogD (pH = 7.4): -13.759103
• Log P: -0.08125673
• Molar Refractivity: 69.5952 cm^3
• Polarizability: 25.2355 Å^3
• Polar Surface Area: 223.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.01
• LOG S: -3.23
• Solubility (Water): 2.04e-01 g/l

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300 °C(lit.); 299 - 301°C
• Boiling Point: 678 °C (calc.)
• Density: 1.68 g/cm^3, 2.078 (calc.)
• Hydrophobicity(logP): 1.50 [AVDEEF,A (1993)]; -2.391
• pKa: 1.40, 2.19, 3.31, 4.78, 5.89, 6.96

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥98.0% (T); 95%; 99%
• Grade: purum
• Linear Formula: C6(CO2H)6

DETAILS

DrugBank - DB01681

Drug information: experimental

Sigma Aldrich - M2705

Packaging
1 g in glass bottle