2,2-dimethyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 36965
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1ccc2c(c1)CC(O2)(C)C
• Canonical SMILES: CC1(C)Cc2c(O1)cccc2
• InChI: InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3
• InChIKey: UJMGZPCKYHBCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran
• Synonyms: 2,2-Dimethyl-2,3-dihydro-1-benzofuran

Database IDs

• CAS Number: 6337-33-3
• MDL Number: MFCD12028054
• PubChem SID: 161000272
• PubChem CID: 80640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5526147
• LogD (pH = 7.4): 2.5526147
• Log P: 2.5526147
• Molar Refractivity: 44.8878 cm^3
• Polarizability: 17.575878 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false