2,3-dihydro-1,4-benzodioxin-6-yl acetate

• ChemBase ID: 170143
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(ccc2c(c1)OCCO2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O4/c1-7(11)14-8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
• InChIKey: VUFRIRUMGMOOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-yl acetate
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl acetate
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-6-ol 6-Acetate; 1,4-Benzodioxan-6-ol Acetate; 6-Hydroxy-1,4-benzodioxane 6-Acetate

Database IDs

• CAS Number: 7159-14-0
• PubChem SID: 164226053
• PubChem CID: 13470601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0936394
• LogD (pH = 7.4): 1.0936394
• Log P: 1.0936394
• Molar Refractivity: 48.1478 cm^3
• Polarizability: 19.107077 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil