5,6-dichloro-2H-1,3-benzodioxole

• ChemBase ID: 16027
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: O1COc2c1cc(c(c2)Cl)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
• InChIKey: DVMBKYXRFLTGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5,6-dichloro-2H-1,3-benzodioxole
• Synonyms: 5,6-Dichlorobenzo(1,3)dioxole; 5,6-dichloro-2H-1,3-benzodioxole

Database IDs

• CAS Number: 6120-31-6
• MDL Number: MFCD06656540
• PubChem SID: 160979334
• PubChem CID: 95061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8045685
• LogD (pH = 7.4): 2.8045685
• Log P: 2.8045685
• Molar Refractivity: 41.4345 cm^3
• Polarizability: 16.681025 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.51

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%