1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine (HCID 3694570)

Names & identifiers

Preferred name: 1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine
IUPAC: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
English name: 1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)GUANIDINE
Molecular formula: C12H20F3N3O6S
Molecular weight: 391.37

Names & synonyms

1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine207857-15-6DTXSID30395153RefChem:218261DTXCID60346012627-920-0Goodman's Reagenttert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamateMFCD026835281,3-Di-Boc-2-(trifluoromethanesulfonyl)guanidine1,3-Bis(tert-butoxycarbonyl)-2-(trifluoromethylsulfonyl)guanidineN,N'-Bis(tert-butoxycarboyl)-N''-trifylguanidine

Show more names

1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)-N N'-BIS(TERT-BUTOXYCARBONYL)-N -TRIFLY&1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)GUANIDINN,N'-BIS(TERT-BUTOXYCARBONYL)-N''-TRIFLYLGUANIDINE1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine ,98%

1,3-Bis(tert-butoxycarbonyl)-2-(trifluoromethanesulfonyl)guanidineB3625tert-Butyl [(tert-Butoxycarbonyl)amino]{[(trifluoromethyl)-sulfonyl]imino}methylcarbamate1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine (~90%)C12H20F3N3O6SN,N'-DI-BOC-N''-TRIFLYLGUANIDINEtert-butyl N-({[(tert-butoxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamateSCHEMBL446590

Database identifiers

CAS: 207857-15-6
PubChem CID: 3694570
DTXSID: DTXSID30395153
EC Number: 627-920-0
Nikkaji: J974.221B

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 132 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 7
Heavy atoms: 25
Formal charge: 0
Complexity: 607

Physicochemical properties

Melting point: 113 °C · 113 °C (dec.)(lit.)
Density: 1.36 · 1.36
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Acetonitrile, Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
form: Solid
pka: -4.76 · -4.76±0.40(Predicted)
color: White to Off-White
BRN: 7947176 · 7947176
Major Application: peptide synthesis
InChI: InChI=1S/C12H20F3N3O6S/c1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15/h1-6H3,(H2,16,17,18,19,20)
InChIKey: GOQZIPJCBUYLIR-UHFFFAOYSA-N
SMILES: C(/NC(=O)OC(C)(C)C)(=N\C(=O)OC(C)(C)C)\NS(=O)(=O)C(F)(F)F
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.