2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 89415
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O1c2ccccc2OCC1
• 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-1,4-benzodioxine
• IUPAC Traditional name: 1,4-benzodioxan
• Synonyms: 1,4-Benzodioxane; 1,2-(Ethylenedioxy)benzene; 2,3-Dihydro-1,4-benzodioxine; 1,4-Benzodioxane; 2,3-Dihydrobenzo[b][1,4]dioxine; 1,4-Benzodioxan; 1,2-Ethylenedioxybenzene; 2,3-Dihydro-1,4-benzodioxin; Benzo-1,4-dioxane; 1,2-乙烯基二氧苯; 1,4-苯并二氧六环; 1,4-苯并二噁烷

Database IDs

• CAS Number: 493-09-4
• EC Number: 207-775-6
• MDL Number: MFCD00006821
• Beilstein Number: 120846
• PubChem SID: 24850788; 162076295
• PubChem CID: 10301

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: 14.634083 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.); 216°C; 216°C
• Flash Point: 156.2 °F; 69 °C; 87°C; 87°C(188°F)
• Density: 1.142 g/mL at 25 °C(lit.); 1.17; 1.170
• Refractive Index: 1.5490; n20/D 1.549(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: DF4728000
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8O2

DETAILS

Sigma Aldrich - 179000

Packaging
10, 50 g in glass bottle