Basic information
- CAS
85845-02-9- Standard SMILES
O=C(O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1- InChIKey
YSZHCOBVLXGMJQ-UHFFFAOYSA-N- Molecular formula
- C9H8F3NO4S
- Average molar mass
- 283.23 g/mol
- Monoisotopic mass
- 283.0126134
Names & identifiers
- Preferred name
- ({[3-(Trifluoromethyl)phenyl]sulfonyl}amino)acetic acid
- IUPAC
- 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
- English name
- (([3-(Trifluoromethyl)phenyl]sulfonyl)amino)acetic acid
- Molecular formula
- C9H8F3NO4S
- Molecular weight
- 283.22
Names & synonyms
85845-02-9({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid2-(3-(trifluoromethyl)phenylsulfonamido)acetic acid2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetic Acid(([3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)AMINO)ACETIC ACIDMFCD03786832Glycine,N-[[3-(trifluoromethyl)phenyl]sulfonyl]-2-[3-(trifluoromethyl)benzenesulfonamido]acetic acidSCHEMBL745591DTXSID20351329HMS1788G13AKOS000117869
Show more names
GLYCINE, N-[[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]-2-(([3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)AMINO)ACETIC ACID(([3-(TRIFLUOROMETHYL)PHENYL]SULFONYL)AMINO)ACETIC ACID USP/EP/BP
SB82088NCGC00328013-01((3-(trifluoromethyl)phenyl)sulfonyl)glycineN-[3-(Trifluoromethyl)phenylsulfonyl]glycineST50134311EN300-08381G29034AB01323113-02
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Melting point
- 148 · 148-149℃
- Boiling point
- 421.2 · 421.2±55.0 °C(Predicted)
- Density
- 1.533 · 1.533±0.06 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- 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
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 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 CategoriesAcute Tox. 4 (20%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
4 records
Compound notes
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