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

• ChemBase ID: 77826
• Molecular Formular: C3H3ClO3
• Molecular Mass: 122.50712
• Monoisotopic Mass: 121.97707164
• SMILES: O1C(COC1=O)Cl
• Canonical SMILES: ClC1COC(=O)O1
• InChI: InChI=1S/C3H3ClO3/c4-2-1-6-3(5)7-2/h2H,1H2
• InChIKey: OYOKPDLAMOMTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-chloro-1,3-dioxolan-2-one
• Synonyms: 4-Chloro-2-oxo-1,3-dioxolane; 4-Chloro-1,3-dioxolan-2-one; Chloroethylene carbonate; Chloroethyleneglycol carbonate; 4-Chloro-1,3-dioxolan-2-one; 氯代乙烯碳酸酯; 氯代碳酸乙烯酯; 4-氯-1,3-二氧戊环-2-酮

Database IDs

• CAS Number: 3967-54-2
• EC Number: 223-583-5
• MDL Number: MFCD00005383
• Beilstein Number: 109433
• PubChem SID: 24850219; 162042679; 24854707
• PubChem CID: 98075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1998487
• LogD (pH = 7.4): 1.1998487
• Log P: 1.1998487
• Molar Refractivity: 21.6349 cm^3
• Polarizability: 9.121662 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-123 °C/18 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.504 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.); n20/D 1.455

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%
• Grade: technical
• Empirical Formula (Hill Notation): C3H3ClO3

DETAILS

Sigma Aldrich - 167630

Other Notes
Remainder ethylene carbonate
Packaging
25 g in glass bottle