2,3-dihydro(2,2,3,3-2H4)-1,4-benzodioxine

• ChemBase ID: 136466
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C1COc2ccccc2O1
• Canonical SMILES: C1COc2c(O1)cccc2
• InChI: InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
• InChIKey: BNBQRQQYDMDJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro(2,2,3,3-^2H₄)-1,4-benzodioxine
• IUPAC Traditional name: (2,2,3,3-^2H₄)-1,4-benzodioxine
• Synonyms: 1,2-Ethylene-d4-dioxybenzene; 1,4-Benzodioxan-(ethylene-d4); 2,3-Dihydro-1,4-benzodioxin-(ethylene-d4); Benzo-1,4-dioxane-(ethylene-d4)

Database IDs

• MDL Number: MFCD19704764
• PubChem SID: 162230736
• PubChem CID: 59608550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4863783
• LogD (pH = 7.4): 1.4863783
• Log P: 1.4863783
• Molar Refractivity: 37.0154 cm^3
• Polarizability: 14.635633 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/6 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 1.175 g/mL at 25 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 140.09 by atom % calculation
• Empirical Formula (Hill Notation): C8D4H4O2

DETAILS

Sigma Aldrich - 731021

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.