4-Chloro-1,3-dioxolan-2-one

HCID 98075

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Basic information

CAS: 3967-54-2
Standard SMILES: O=C1OCC(Cl)O1
InChIKey: OYOKPDLAMOMTEE-UHFFFAOYSA-N
Molecular formula: C3H3ClO3
Average molar mass: 122.51 g/mol
Monoisotopic mass: 121.9770716

Names & identifiers

Preferred name: 4-Chloro-1,3-dioxolan-2-one
IUPAC: 4-chloro-1,3-dioxolan-2-one
English name: Chloroethylene carbonate
Molecular formula: C3H3ClO3
Molecular weight: 122.51

Names & synonyms

4-Chloro-1,3-dioxolan-2-one3967-54-2Chloroethylene carbonate1,3-Dioxolan-2-one, 4-chloro-EINECS 223-583-5NSC 74446Cyclic chloroethylene carbonate1,2-Ethanediol, 1-chloro-, cyclic carbonateOYOKPDLAMOMTEE-UHFFFAOYSA-4-Chloro-1,3-dioxolane-2-oneCarbonic acid, cyclic chloroethylene esterCarbonic acid, cyclic 1-chloroethylene ester

Show more names

Chloroethylene carboteVinyl chloride carbonate4-Chlor-1,3-dioxolan-2-on4-chloro-1,3-dioxolan-2-onChlorinated vinyl carbonateChloroethyl vinyl carbonate

RefChem:98288223-583-5InChI=1/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2OYOKPDLAMOMTEE-UHFFFAOYSA-NMFCD000053834-Chloro-2-oxo-1,3-dioxolaneNSC74446Monochloroethylene carbonate

Database identifiers

CAS: 3967-54-2
PubChem CID: 98075
DTXSID: DTXSID301312786
EC Number: 223-583-5
Nikkaji: J217.797H

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 92

Physicochemical properties

Boiling point: 121 · 121-123 °C18 mm Hg(lit.)
Density: 1.504 g/mL · 1.504 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.454(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Water Solubility: Practically insoluble in water
form: clear liquid
color: Colorless to Red to Green
BRN: 109433 · 109433
InChI: InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2
InChIKey: OYOKPDLAMOMTEE-UHFFFAOYSA-N
SMILES: O1CC(Cl)OC1=O
CAS DataBase Reference: 3967 · 3967-54-2(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Chloro-1,3-dioxolan-2-one(3967-54-2)
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 341 · H341-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
RIDADR: 1760 · 1760
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29209090 · 29209090

Safety & regulation

Safety data

wgk: 3
ridadr: 1760
hs_code: 29209090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi
safety_code: 26
hazard_class: 8
packing_group: III
Hazard statements: H341-H315-H319-H335
Precautionary statements: P261-P305+P351+P338-P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501

Chemistry & industry

Applications · 1 item

UsesVinyl chloride carbonate is mainly used in the preparation of fluoroethylene carbonate and vinylene carbonate in lithium-ion battery electrolytes. High-purity vinyl chloride carbonate can also be used directly as a flame retardant additive in lithium-ion battery electrolytes to improve the cycle performance and extend the service life of lithium-ion battery electrolytes.