benzene-1,2,3-tricarboxylic acid

• ChemBase ID: 107774
• Molecular Formular: C9H6O6
• Molecular Mass: 210.14034
• Monoisotopic Mass: 210.01643791
• SMILES: OC(=O)c1cccc(C(=O)O)c1C(=O)O
• Canonical SMILES: OC(=O)c1c(cccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C9H6O6/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)
• InChIKey: UJMDYLWCYJJYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3-tricarboxylic acid
• IUPAC Traditional name: hemimellitic acid
• Synonyms: Hemimellitic acid hydrate; 1,2,3-Benzenetricarboxylic acid hydrate; Benzene-1,2,3-tricarboxylic acid; 1,2,3-BENZENTRICARBOXYLIC ACID; 连苯三甲酸 水合物; 1,2,3-苯三甲酸 水合物

Database IDs

• CAS Number: 569-51-7; 36362-97-7; 732304-21-1
• MDL Number: MFCD00002468
• Beilstein Number: 2214816
• PubChem SID: 24873803; 162093709
• PubChem CID: 11288

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

Physical Property

• Melting Point: ~195 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (calc. based on dry substance, T); 95+%; 97%
• Empirical Formula (Hill Notation): C9H6O6 · xH2O

DETAILS

MP Biomedicals - 05204991

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 51520

Analysis Note
may contain up to 2 mol water
Packaging
5 g in glass bottle