Basic information
- CAS
6378-25-2- Standard SMILES
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl- InChIKey
LEDKKDPOPIKMSZ-UHFFFAOYSA-N- Molecular formula
- C6H3Cl3O3S
- Average molar mass
- 261.5 g/mol
- Monoisotopic mass
- 259.886848
Names & identifiers
- Preferred name
- 2,4,5-Trichlorobenzenesulphonic acid
- IUPAC
- 2,4,5-trichlorobenzenesulfonic acid
- English name
- Sodium 2,4,5-trichlorobenzenesulphonate
- Molecular formula
- C6H3Cl3O3S
- Molecular weight
- 261.51
Names & synonyms
2,4,5-Trichlorobenzenesulfonic acid2,4,5-Trichlorobenzenesulphonic acidDTXSID2045072UNII-79E5O201YO79E5O201YOEINECS 228-950-3DTXCID0025072Benzenesulfonic acid, 2,4,5-trichloro-RefChem:82006228-950-36378-25-22,4,5-Trichlorobenzenesulfonic Acid Hydrate
Show more names
1-PYRIDIN-1-YLBUTAN-2-ONETrichlorobenzenesulfonicacid2,4,5-Trichlor-benzolsulfonsaeure2,4,5-TRICHLORO PHENYL SULFONIC ACID2,4,5-Trichlorobenzenesulfonic Acid Hydrate>2,4,5-TRICHLORO-BENZENESULFONIC ACI SODIUM SALT
MFCD000705392,4,5-Trichlorobenzenesulfonicacid2,4,5-trichlorobenzene-1-sulfonic acidSCHEMBL826419CHEMBL3188925SCHEMBL16756765SCHEMBL294100512,4,5-trichlorobenzensulphonic acid
Database identifiers
- CAS
6378-25-2- PubChem CID
- 80786
- DTXSID
DTXSID2045072- ChEMBL
CHEMBL3188925
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
Collision Cross Section142.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2045072]
Physicochemical properties
- Density
- 1.766 · 1.766±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- -1.7 · -1.70±0.50(Predicted)
- color
- White to Almost white
- Water Solubility
- almost transparency
- InChI
- InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)
- InChIKey
- LEDKKDPOPIKMSZ-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC(Cl)=C(Cl)C=C1Cl
- CAS DataBase Reference
- 6378 · 6378-25-2(CAS DataBase Reference)
- FDA UNII
- 79 E5O201YO · 79E5O201YO
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 (50%): 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+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (50%)
Safety data
- ridadr
- 2585
- hs_code
- 2904.10.3700
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers31 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海淖沁生物科技有限公司400-1125320 13774248860 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
Related reactions
2 records
Compound notes
Loading…