Basic information
- CAS
4136-95-2- Standard SMILES
O=C(Cl)c1c(Cl)cc(Cl)cc1Cl- InChIKey
OZGSEIVTQLXWRO-UHFFFAOYSA-N- Molecular formula
- C7H2Cl4O
- Average molar mass
- 243.9 g/mol
- Monoisotopic mass
- 241.8859754
Names & identifiers
- Preferred name
- 2,4,6-Trichlorobenzoyl chloride
- IUPAC
- 2,4,6-trichlorobenzoyl chloride
- English name
- 2,4,6-Trichlorobenzoyl chloride
- Molecular formula
- C7H2Cl4O
- Molecular weight
- 243.9
Names & synonyms
2,4,6-Trichlorobenzoyl chloride4136-95-2Benzoyl chloride, 2,4,6-trichloro-UNII-1083Y98L1D2,4,6-Trichlorobenzoyl chloride [MI]1083Y98L1DDTXSID80369980RefChem:82097DTXCID10321016609-916-02,4,6-TrichlorobenzoylchlorideMFCD00075323
Show more names
SKL1271TrichlorobenzoylchloridePhloroglucinol Impurity 842,4,6-TRICHLORBENZOYLCHLORID2,4,6-TrichlorobenzoyChloride2,4,6-Ttrichlorobenzoyl chlorideBenzoyl chloride,2,4,6-trichloro-2,4,6-trichlorobenzeneformylchloro
SCHEMBL3335702,4,6-trichloro benzoyl chloride2,4,6-Trichlorobenzoyl chloride, 97%AC-10123T1413EN300-316966Q27251129Trichlorobenzoyl Impurity 1
Database identifiers
- CAS
4136-95-2- PubChem CID
- 2733703
- DTXSID
DTXSID80369980- UNII
- 1083Y98L1D
- EC Number
- 609-916-0
- Nikkaji
- J152.953F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 165 · 165-166 °C
- Boiling point
- 107 · 107-108 °C/6 mmHg (lit.)
- Density
- 1.561 g/mL · 1.561 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5754(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Liquid
- Specific Gravity
- 1.561 · 1.561
- color
- Clear yellow
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 2050280 · 2050280
- InChI
- 1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
- InChIKey
- OZGSEIVTQLXWRO-UHFFFAOYSA-N
- SMILES
- ClC(=O)c1c(Cl)cc(Cl)cc1Cl
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
Chemistry & industry
Applications
Description2,4,6-Trichlorobenzoyl chloride is a chemical compound that forms during the synthesis of benzalkonium chloride. It can be used as an efficient method for the synthesis of fatty acids and cyclic peptides. The reaction products are chlorinated and have a hydroxyl group. It is used in the synthesis of fatty acids by reacting with acetic acid to produce a chlorinated fatty acid. Hydroxyl groups react with 2,4,6-trichlorobenzoyl chloride to form a chlorinated hydroxy fatty acid.
Uses2,4,6-Trichlorobenzoyl chloride may be used in the preparation of:γ-lactone and δ-lactonealiphatic aromatic anhydrides, required for the synthesis of amphiphilic hyaluronanmixed anhydride, required for the synthesis of angelate esterssynthesis of both spongistatin 1 and spongistatin 2large-ring lactones in high yields.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
107 records
Compound notes
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