benzene-1,3,5-tricarbonyl trichloride

• ChemBase ID: 104751
• Molecular Formular: C9H3Cl3O3
• Molecular Mass: 265.47732
• Monoisotopic Mass: 263.914777
• SMILES: ClC(=O)c1cc(cc(c1)C(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(cc(c1)C(=O)Cl)C(=O)Cl
• InChI: InChI=1S/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H
• InChIKey: UWCPYKQBIPYOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3,5-tricarbonyl trichloride
• IUPAC Traditional name: benzene-1,3,5-tricarbonyl trichloride
• Synonyms: 1,3,5-Benzenetricarbonyl chloride; 1,3,5-Benzenetricarboxylic acid chloride; TRIMESOYL CHLORIDE; Benzene-1,3,5-tricarbonyl chloride; Trimesic acid trichloride; Trimesoyl chloride; 1,3,5-Benzenetricarbonyl trichloride; 1,3,5-均三苯甲酰氯; 1,3,5-苯三酰三氯; 均苯三甲酰氯; 1,3,5-苯三甲酰氯

Database IDs

• CAS Number: 4422-95-1
• EC Number: 224-594-8
• MDL Number: MFCD00000679
• Beilstein Number: 2940936
• PubChem SID: 24889616; 162092053; 24848560
• PubChem CID: 78138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5459836
• LogD (pH = 7.4): 2.5459836
• Log P: 2.5459836
• Molar Refractivity: 59.4021 cm^3
• Polarizability: 21.84943 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-38 °C(lit.); 34-36 °C; 34-36°C; 34-38°C
• Boiling Point: 180 °C/16 mmHg(lit.); 180°C @ 16 mm; 180°C/16mm
• Flash Point: > 110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.487 g/mL at 25 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II; III
• Australian Hazchem: 2X
• Risk Statements: 14-22-34; 34; R:34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥96.0% (T); 98%; 98+%
• Grade: purum
• Linear Formula: C6H3(COCl)3

DETAILS

MP Biomedicals - 02157059

(1,3,5-Benzenetricarboxylic acid chloride)

Sigma Aldrich - 147532

Application
Starting material for two tritopic amides derived from 3- and 4-methylaminopyridine which self-assembled into nanoballs on treatment with palladium(II) nitrate in DMSO.1
Packaging
10, 25, 100, 500, 12×500 g in poly bottle
2.5 kg in poly bottle