methyl 2,3-dihydro-1-benzofuran-3-carboxylate

• ChemBase ID: 245905
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(c2c(OC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1COc2c1cccc2
• InChI: InChI=1S/C10H10O3/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-5,8H,6H2,1H3
• InChIKey: AIIWAGYJGJZMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19655562
• PubChem SID: 164301815
• PubChem CID: 562392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.380009
• LogD (pH = 7.4): 1.380009
• Log P: 1.380009
• Molar Refractivity: 46.6858 cm^3
• Polarizability: 18.413563 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%