5-(2-chloroethyl)-2H-1,3-benzodioxole

• ChemBase ID: 92614
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O1c2c(ccc(c2)CCCl)OC1
• Canonical SMILES: ClCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H9ClO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6H2
• InChIKey: YFVIYUCTLBXCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(2-chloroethyl)-2H-1,3-benzodioxole
• Synonyms: 5-(2-chloroethyl)-1,3-benzodioxole; 4-(2-Chloroethyl)-1,2-methylenedioxybenzene; 5-(2-Chloroethyl)-1,3-benzodioxole 97%

Database IDs

• CAS Number: 23808-46-0
• MDL Number: MFCD08435910
• PubChem SID: 162079312
• PubChem CID: 15815969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4723825
• LogD (pH = 7.4): 2.4723825
• Log P: 2.4723825
• Molar Refractivity: 46.4468 cm^3
• Polarizability: 18.241413 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/2mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%