Dipentafluorophenylcarbonate

HCID 2734833

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Basic information

CAS: 59483-84-0
Standard SMILES: O=C(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: IOVVFSGCNWQFQT-UHFFFAOYSA-N
Molecular formula: C13F10O3
Average molar mass: 394.12 g/mol
Monoisotopic mass: 393.96877606

Overview

structure given in first source

Names & identifiers

Preferred name: Dipentafluorophenylcarbonate
IUPAC: bis(2,3,4,5,6-pentafluorophenyl) carbonate
English name: Bis(pentafluorophenyl)carbonate
Molecular formula: C13F10O3
Molecular weight: 394.12

Names & synonyms

59483-84-0DPFPCDipentafluorophenylcarbonateDTXSID40208184RefChem:134609DTXCID60130675Bis(pentafluorophenyl) carbonateBis(pentafluorophenyl)carbonateBis(perfluorophenyl) carbonatebis(perfluorophenyl)carbonatebis(2,3,4,5,6-pentafluorophenyl) carbonatePentafluorophenyl carbonate

Show more names

PFPO2CORARECHEM AR PA 0050Bis(perfluorophenyl)DI-PENTAFLUORPHENYLCARBONATEDI-PENTAFLUOROPHENYL CARBONATEBIS(PENTAFLUORPHENYL) CARBONATE

MFCD00368353SCHEMBL34317Bis(pentafluorophenyl) carbonate, 97%BP-31253B3604C13F10O3DipentafCarbonic Acid Bis(pentafluorophenyl) Ester

Database identifiers

CAS: 59483-84-0
PubChem CID: 2734833
DTXSID: DTXSID40208184
EC Number: 671-619-7
Nikkaji: J1.219.957K

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 13
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 439

Physicochemical properties

Melting point: 47 · 47-50 °C(lit.)
Boiling point: 250 °C · 250°C
Density: 1.782 · 1.782±0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: Sealed in dry,Room Temperature
solubility: Soluble in chloroform, ethyl acetate and methylene chloride.
form: powder to crystal
color: White to Almost white
BRN: 2029727 · 2029727
Major Application: peptide synthesis
InChI: InChI=1S/C13F10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23
InChIKey: IOVVFSGCNWQFQT-UHFFFAOYSA-N
SMILES: O(C1C(=C(F)C(F)=C(F)C=1F)F)C(=O)OC1C(=C(F)C(F)=C(F)C=1F)F
CAS DataBase Reference: 59483 · 59483-84-0(CAS DataBase Reference)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29209090 · 29209090
Storage Class: 11 · 11 - Combustible Solids

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 2 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29209090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesBis(pentafluorophenyl) carbonate is a reagent used as a carbonyl equivalent and for various coupling reactions, especially for azapeptides.

UsesBis(pentafluorophenyl) carbonate can be used in the preparation of:A cyclic carbonate named 6,6′-(ethane-1,2-diyl)bis(1,3,6-dioxazocan-2-one), which is a key intermediate for the synthesis of non-isocyanate polyurethanes.A coumarin based aliphatic polycarbonate named 5-(4-methylumbelliferyloxycarbonyl)-5-methyl-1,3-dioxan-2-one (MUC).

General DescriptionBis(pentafluorophenyl) carbonate is the equivalent of carbonyl compound generally used in coupling reactions. It is used as a reagent in the preparation of azapeptides.