1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethan-1-one

• ChemBase ID: 311208
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12cc(C(=O)CO)ccc1OCCO2
• Canonical SMILES: OCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O4/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,11H,3-4,6H2
• InChIKey: FHUCEIUGQFHJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethanone
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethanone

Database IDs

• CAS Number: 583860-52-0
• MDL Number: MFCD03059058

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2267778
• LogD (pH = 7.4): 0.22677764
• Log P: 0.2267778
• Molar Refractivity: 49.1204 cm^3
• Polarizability: 19.037075 Å^3
• Polar Surface Area: 55.76 Å^2