Basic information
- CAS
875444-08-9- Standard SMILES
C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
OHIDCVTXTYVGRO-CDUCUWFYSA-N- Molecular formula
- C12H9F6NO2
- Average molar mass
- 313.2 g/mol
- Monoisotopic mass
- 313.05374785
Names & identifiers
- Preferred name
- (4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
- IUPAC
- (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
- English name
- 2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-, (4S,5R)-
- Molecular formula
- C12H9F6NO2
- Molecular weight
- 313.2
Names & synonyms
(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyloxazolidin-2-oneRefChem:403485695-951-7875444-08-9(4S,5R)-5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-4-METHYL-1,3-OXAZOLIDIN-2-ONEMFCD16294904C12H9F6NO22-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-, (4S,5R)-(4S,5R)-5-(3,5-Bis-trifluoromethyl-phenyl)-4-methyl-oxazolidin-2-oneSCHEMBL531344DTXSID00635058
Show more names
(4S,5R)-5-(3Anacetrapib Intermediate 2Anacetrapib Intermediate II-5-(3,5-Bis(trifluoromethyl)(4S,5R)-5-[3,5-bis(triflu...(4S,5R)-5-[3,5-bis(triflu...###NA(4S,5R)-5-[3,5-bis(triflu... 875444-08-9(4S,5R)-5-[3,5-Bis(trifluoroMethyl)phenyl]-4-Methyl-2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl...
CS-M3089(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-oneAKOS015949549DS-8103AC-27374SY012628DB-038201DB-102300
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Melting point
- 123 · 123-124 °C
- Boiling point
- 329.5 · 329.5±42.0 °C(Predicted)
- Density
- 1.401 · 1.401
- storage temp.
- 2 · 2-8°C
- pka
- 12.09 · 12.09±0.60(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
- InChIKey
- OHIDCVTXTYVGRO-CDUCUWFYSA-N
- SMILES
- O1[C@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@H](C)NC1=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 36 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers98 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Related reactions
35 records
Compound notes
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