Bis(4-nitrophenyl) carbonate

HCID 78756

Notes Reactions

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Basic information

CAS: 5070-13-3
Standard SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: ACBQROXDOHKANW-UHFFFAOYSA-N
Molecular formula: C13H8N2O7
Average molar mass: 304.21 g/mol
Monoisotopic mass: 304.0331506

Overview

structure

Names & identifiers

Preferred name: Bis(4-nitrophenyl) carbonate
IUPAC: bis(4-nitrophenyl) carbonate
English name: BIS(4-NITROPHENYL) CARBONATE
Molecular formula: C13H8N2O7
Molecular weight: 304.21

Names & synonyms

Bis(4-nitrophenyl) carbonate5070-13-3Bis(4-nitrophenyl)carbonateBis(p-nitrophenyl) carbonate4,4'-Dinitrodiphenyl carbonateCarbonic acid, bis(4-nitrophenyl) esterp,p'-DinitrodiphenylcarbonateCarbonic acid, bis(p-nitrophenyl) ester3VR53CW8U7NSC-1730DTXSID60198755RefChem:120155

Show more names

NPC4-NITROPHENYL CARBONATEBIS(4-NITROPHENYL) CBis(4-nitrophenyl) carboteBis (4-nitropheny)carbonateNPC 4-Nitrophenyl carbonate4-NITROPHENYL CARBONATE 98%Di (p-nitrophenyl) carbonate

DTXCID20121246225-775-4Carbonic Acid Bis(4-nitrophenyl) EsterMFCD00007322C13H8N2O74-nitrophenyl (4-nitrophenoxy)formatebis (4-nitrophenyl) carbonateNSC 1730

Database identifiers

CAS: 5070-13-3
PubChem CID: 78756
DTXSID: DTXSID60198755
UNII: 3VR53CW8U7
EC Number: 225-775-4
Nikkaji: J126.338B

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 127 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 377

Physicochemical properties

Melting point: 136 · 136-139 °C(lit.)
Boiling point: 475.9 · 475.9±30.0 °C(Predicted)
Density: 1.501 · 1.501±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in chloroform and tetrahydrofuran.
form: Liquid
color: Clear slightly yellow or greenish to brown
Sensitive: Moisture Sensitive
BRN: 1892897 · 1892897
Major Application: peptide synthesis
InChI: InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H
InChIKey: ACBQROXDOHKANW-UHFFFAOYSA-N
SMILES: C(OC1=CC=C([N+]([O-])=O)C=C1)(=O)OC1=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 5070 · 5070-13-3(CAS DataBase Reference)
FDA UNII: 3 VR53CW8U7 · 3VR53CW8U7
UNSPSC Code: 12352108 · 12352108
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 29209090 · 29209090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 3 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

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29209090
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications · 2 items

UsesBis(4-nitrophenyl) carbonate is used as a reagent for preparation of symmetrical and unsymmetrical urea and 4-nitrophenyl esters of N-protected amino acids. It acts as a peptide coupling reagent. It finds application as a reagent for the preparation of carbamate linked cytosines.

UsesBis(4-nitrophenyl) Carbonate is used a peptide coupling reagent and reagent for formation of carbamate linked cytosines.