2-Oxoimidazolidine-1-carbonyl chloride

HCID 83241CAS 13214-53-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(Cl)N1CCNC1=O
InChIKey: NXJZQSRAFBHNLI-UHFFFAOYSA-N
Molecular formula: C4H5ClN2O2
Average molar mass: 148.55 g/mol
Monoisotopic mass: 148.00395508

Names & identifiers

Preferred name: 2-Oxoimidazolidine-1-carbonyl chloride
IUPAC: 2-oxoimidazolidine-1-carbonyl chloride
English name: 2-Oxo-1-imidazolidinecarbonyl chloride
Molecular formula: C4H5ClN2O2
Molecular weight: 148.55

Names & synonyms

13214-53-42-Oxoimidazolidine-1-carbonyl chloride2-Oxo-1-imidazolidinecarbonyl chlorideEINECS 236-185-1DTXSID20157368RefChem:477789DTXCID4079859236-185-11-Chlorocarbonyl-2-imidazolidinone1-Imidazolidinecarbonyl chloride, 2-oxo-MFCD026835291-Chloroformyl-2-imidazolidinone

Show more names

TIMTEC-BB SBB0040822-Oxo-1-imidazolidin2-Oxo-imidazolindine-1-carbony1-Chlorocarbonyl-2-Imidazolidone1-Chlorocarbonyl-2-Imidazollidone1-Chloroformylimidazolidinyl-2-one

oxo-1-imidazolidinecarbonyl chloride2-Oxo-imidazolidine-1-carbonyl chlorideLS-02348N-Chlorocarbonyl-2-imidazolidinoneFT-0636842Ethyleneallophanoyl chlorideSCHEMBL134244N-chlorocarbonylimidazolid-2-one

Database identifiers

CAS: 13214-53-4
PubChem CID: 83241
DTXSID: DTXSID20157368
EC Number: 236-185-1
Nikkaji: J213.755K

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 147 · 147-151 °C(lit.)
Density: 1.509 · 1.509±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 12.62 · 12.62±0.20(Predicted)
InChI: 1S/C4H5ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H2,(H,6,9)
InChIKey: NXJZQSRAFBHNLI-UHFFFAOYSA-N
SMILES: ClC(=O)N1CCNC1=O
CAS DataBase Reference: 13214 · 13214-53-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
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
HazardClass: IRRITANT
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 40 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesReactant for ytterbium metal promoted reactionsReactant for synthesis of selenoesters by samarium diiodide induced reductive cleavage of Se-Se bonds

General Description2-Oxo-1-imidazolidinecarbonyl chloride (Ethyleneallophanoyl chloride) is an imidazoline derivative. It is a straight-chain allophanoyl chloride.