2,2-dichloro-2H-1,3-benzodioxole

• ChemBase ID: 29832
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: O1C(Oc2c1cccc2)(Cl)Cl
• Canonical SMILES: ClC1(Cl)Oc2c(O1)cccc2
• InChI: InChI=1S/C7H4Cl2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
• InChIKey: NMNKOUVBELKKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2-dichloro-1,3-benzodioxole
• Synonyms: 2,2-Dichloro-1,3-benzodioxole; 1,2-(Dichloromethylenedioxy)benzene; 2,2-Dichloro-1,3-benzodioxole; 2,2-二氯-1,3-苯并二噁茂

Database IDs

• CAS Number: 2032-75-9
• EC Number: 426-850-6
• MDL Number: MFCD00196818
• PubChem SID: 160993139
• PubChem CID: 11041568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.564402
• LogD (pH = 7.4): 3.564402
• Log P: 3.564402
• Molar Refractivity: 29.8948 cm^3
• Polarizability: 16.609533 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/20mm; 215°C
• Flash Point: 85°C(185°F)
• Density: 1.540

Safety Information

• Storage Warning: Corrosive/Store under Argon/Moisture Sensitive; IRRITANT, KEEP COLD, FLAMMABLE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 14-22-35-43
• Safety Statements: 7/8-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H317-H314-H318-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%