CAS 4422-95-1 Trimesoyl chloride (HCID 78138)

Names & identifiers

Preferred name: Trimesoyl chloride
IUPAC: benzene-1,3,5-tricarbonyl chloride
English name: 1,3,5-Benzenetricarboxylic acid chloride
Molecular formula: C9H3Cl3O3
Molecular weight: 265.48

Names & synonyms

1,3,5-Benzenetricarbonyl trichloride4422-95-1Trimesoyl chloride1,3,5-Benzenetricarboxylic acid chloride1,3,5-Benzenetricarbonyl chlorideTrimesic acid trichloride1,3,5-Benzenetricarboxylic chlorideDTXSID70444295866PEO79WNSC-823281,3,5-Benzene-tricarbonyl trichlorideDTXCID5024429

Show more names

Trimesoyl trichloride1,3,5-triMesoyl chloride1,3,5-BenzenetricarbonyLBENZENETRICARBONYL CHLORIDE1,3,5-Benzene

RefChem:899719224-594-8trimesoylchlorideBenzene-1,3,5-tricarbonyl chloridebenzene-1,3,5-tricarbonyl trichlorideC9H3Cl3O31,3,5-benzenetricarbonyltrichlorideMFCD00000679

Database identifiers

CAS: 4422-95-1
PubChem CID: 78138
DTXSID: DTXSID7044429
ChEMBL: CHEMBL3182363
UNII: 5866PEO79W
EC Number: 224-594-8
Nikkaji: J205.798K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 243

Experimental & physicochemical properties

SpringerMaterials PropertiesAngular frequency

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionLiquid

Physicochemical properties

Melting point: 32 · 32-38 °C (lit.)
Boiling point: 180 °C/16 · 180 °C/16 mmHg (lit.)
Density: 1.487 g/mL · 1.487 g/mL at 25 °C (lit.)
refractive index: 1.5945 · 1.5945-1.5965
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
solubility: decomposes
form: Liquid
color: Clear colorless to slightly yellow
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 2940936 · 2940936
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
SMILES: ClC(=O)c1cc(cc(c1)C(Cl)=O)C(Cl)=O
CAS DataBase Reference: 4422 · 4422-95-1(CAS DataBase Reference)
FDA 21 CFR: 177.255 · 177.2550
Indirect Additives used in Food Contact Substances: 1 · 1,3,5-BENZENETRICARBONYL TRICHLORIDE
FDA UNII: 5866 PEO79W · 5866PEO79W
NIST Chemistry Reference: 1 · 1,3,5-Benzenetricarbonyl trichloride(4422-95-1)
EPA Substance Registry System: 1 · 1,3,5-Benzenetricarbonyl trichloride (4422-95-1)
UNSPSC Code: 12352106 · 12352106
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
Hazard Codes: C
Risk Statements: 14 · 14-22-34
Safety Statements: 26 · 26-36/37/39-45-24/25
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-19
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29173980 · 29173980
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSkin Sens. 1
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (56.4%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 110 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

1,3,5-Benzenetricarbonyl trichloride is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Benzenetricarbonyl trichloride are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 10-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34247

Hazard Classes and CategoriesMet. Corr. 1 (56.4%)

Safety data

F: 10-19
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29173980
risk_code: 14-22-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-24/25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 26,999 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Chemical Product and Preparation Manufacturing

1,3,5-Benzenetricarbonyl trichloride: ACTIVE

Applications · 3 items

UsesSpecialty organic.

Uses1,3,5-Benzenetricarbonyl trichloride was used in the synthesis of chiral azoaromatic dendrimeric systems. It was used to study the structure of activated composite membranes containing organophosphorus extractants as carriers. It was the 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.

General Description1,3,5-Benzenetricarbonyl trichloride reacts with propargyl alcohol to yield triprop-2-ynyl benzene-1,3,5-tricarboxylate.