benzene-1,2,3-tricarboxylic acid hydrate

• ChemBase ID: 148553
• Molecular Formular: C9H8O7
• Molecular Mass: 228.15562
• Monoisotopic Mass: 228.0270026
• SMILES: c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1c(cccc1C(=O)O)C(=O)O.O
• InChI: InChI=1S/C9H6O6.H2O/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);1H2
• InChIKey: DYDNZUYNRZENMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3-tricarboxylic acid hydrate
• IUPAC Traditional name: hemimellitic acid hydrate
• Synonyms: Hemimellitic acid; 1,2,3-Benzenetricarboxylic acid hydrate; Hemimellitic acid dihydrate; 1,2,3-Benzenetricarboxylic acid dihydrate; 连苯三甲酸; 1,2,3-苯三甲酸 水合物; 1,2,3-苯三甲酸 二水合物

Database IDs

• CAS Number: 732304-21-1; 36362-97-7
• EC Number: 209-317-0
• MDL Number: MFCD00149097; MFCD00149096
• Beilstein Number: 2214816
• PubChem SID: 24891760; 162242728
• PubChem CID: 16219028

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: 190-192 °C (dec.)(lit.); ca 191°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H3(CO2H)3·xH2O

DETAILS

Sigma Aldrich - B4201

Packaging
1 g in glass bottle
10 g in poly bottle