methyl 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylate

• ChemBase ID: 250352
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C1(Oc2c(OC1C)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1Oc2ccccc2OC1C
• InChI: InChI=1S/C11H12O4/c1-7-10(11(12)13-2)15-9-6-4-3-5-8(9)14-7/h3-7,10H,1-2H3
• InChIKey: XTEBQNDUKRDKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylate
• IUPAC Traditional name: methyl 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylate
• Synonyms: methyl 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylate

Database IDs

• MDL Number: MFCD07366390
• PubChem SID: 164306262
• PubChem CID: 16226753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.738787
• LogD (pH = 7.4): 1.738787
• Log P: 1.738787
• Molar Refractivity: 52.0332 cm^3
• Polarizability: 20.958612 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%