methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(2H2)acetate

• ChemBase ID: 167530
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1c2c(ccc1CC(=O)OC)OCC2
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H12O3/c1-13-11(12)7-8-2-3-10-9(6-8)4-5-14-10/h2-3,6H,4-5,7H2,1H3
• InChIKey: DJPMKHBXSUGMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₂)acetate
• IUPAC Traditional name: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₂)acetate
• Synonyms: 2-(2,3-Dihydrobenzofuran-5-yl)acetic Acid-d2 Methyl Ester; 2,3-Dihydro-5-benzofuranacetic Acid-d2 Methyl Ester

Database IDs

• PubChem SID: 162261663
• PubChem CID: 46781299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6391054
• LogD (pH = 7.4): 1.6391054
• Log P: 1.6391054
• Molar Refractivity: 51.9075 cm^3
• Polarizability: 20.175264 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil