Basic information
- CAS
613657-60-6- Standard SMILES
O=C(O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1- InChIKey
LTXNSYUJJVHELV-UHFFFAOYSA-N- Molecular formula
- C14H10F3NO4S
- Average molar mass
- 345.3 g/mol
- Monoisotopic mass
- 345.02826346
Names & identifiers
- Preferred name
- ST50134595
- IUPAC
- 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
- English name
- 3-(3-Trifluoromethylphenylsulfonamido)benzoic acid
- Molecular formula
- C14H10F3NO4S
- Molecular weight
- 345.29
Names & synonyms
613657-60-6ST50134595DTXSID80351325RefChem:381572DTXCID203023913-((3-(trifluoromethyl)phenyl)sulfonamido)benzoic acid3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic Acid3-(3-(trifluoromethyl)phenylsulfonamido)benzoic acidBenzoicacid, 3-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]-3-(3-TRIFLUOROMETHYLPHENYLSULFONAMIDO)BENZOIC ACID3-[3-(Trifluoromethyl)phenylsulfonamido]benzoic acidSCHEMBL22633492
Show more names
3-[3-(Trifluoromethyl)phenylsulfonamido]benzoicacid,96%3-[[[3-(Trifluoromethyl)phenyl]sulfonyl]amino]benzoic acidBenzoic acid, 3-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]-
LTXNSYUJJVHELV-UHFFFAOYSA-NMFCD03997060AKOS000805761F511716SR-01000265664SR-01000265664-1Z45636583F1678-0254
Database identifiers
- CAS
613657-60-6- PubChem CID
- 697779
- DTXSID
DTXSID80351325- EC Number
- 691-189-4
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Melting point
- 213 · 213-214℃
- Boiling point
- 489.9 · 489.9±55.0 °C(Predicted)
- Density
- 1.537 · 1.537±0.06 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
Warning
H315 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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