Basic information
- CAS
654-62-6- Standard SMILES
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O- InChIKey
KRVABEGPNKGLOT-UHFFFAOYSA-N- Molecular formula
- C7H8F3N3O4S2
- Average molar mass
- 319.3 g/mol
- Monoisotopic mass
- 318.99083258
Overview
precursor of hydroflumethiazide
Names & identifiers
- Preferred name
- 4-Amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide
- IUPAC
- 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
- English name
- 4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
- Molecular formula
- C7H8F3N3O4S2
- Molecular weight
- 319.28
Names & synonyms
654-62-62,4-Disulfamyl-5-trifluoromethylanilineYBN90877RI4-amino-6-(trifluoromethyl)-1,3-benzenedisulfonamideDTXSID20215710RefChem:443876DTXCID501382014-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide2-amino-4-trifluoromethyl-1,5-benzendisulfonamide1,3-Benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-Bendroflumethiazide EP Impurity A2,4-Disulfamoyl-5-trifluoromethylaniline
Show more names
I7CTrifluoromethyldisulfonamideBendroflumethiazide EP ImpurityBendroflumethiazide impurity A CRS4-Amino-6-(trifluoromethyl)benzene-4-Amino-6-(trifluoromethyl)benzene-1,3-d3-(4-methylphenyl)sulfonylpropane-1,2-diol
5-Amino-alpha,alpha,alpha-trifluorotoluene-2,4-disulfonamideMFCD00197629NSC 44625CHEMBL4182-Amino-4-trifluoromethyl-1,5-benzenedisulphonamideNSC-446252-Amino-4-trifluoromethyl-1,5-benzenedisulfonamide4-Amino-6-(trifluoromethyl)benzene-1,3-disulphonamide
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 533
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- 241 · 241-246 °C
- Boiling point
- 562.8 · 562.8±60.0 °C(Predicted)
- Density
- 1.743 · 1.743±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.14 · 9.14±0.60(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 1164542 · 1164542
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)
- InChIKey
- KRVABEGPNKGLOT-UHFFFAOYSA-N
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
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 5-amino-α,α,α-trifluorotoluene-2,4-disulphonamide (EC: 211-506-8)
1,3-Benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
Safety data
- wgk
- 3
- hs_code
- 2935909550
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2,4-Disulfamyl-5-trifluoromethylaniline is a carbonic anhydrase inhibitor, used as a potential anti-tumor and antiglaucoma drug. Metabolite of hydroflumethazide, a diuretic.
Upstream & downstream products
Upstream raw materials
Suppliers63 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
HONEST JOY HOLDINGS LIMITED[email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
Related reactions
2 records
Compound notes
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