2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde

• ChemBase ID: 19058
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O1c2c(CC1(C)C)cc(C=O)cc2
• Canonical SMILES: O=Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C11H12O2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13-11/h3-5,7H,6H2,1-2H3
• InChIKey: IUTPTZWADKNRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-5-carbaldehyde
• Synonyms: 2,2-dimethyl-2,3-dihydro-1-benzofuran-5-carbaldehyde; 2,2-Dimethyl-2,3-dihydro-benzofuran-5-carbaldehyde

Database IDs

• CAS Number: 38002-92-5
• MDL Number: MFCD08445737
• PubChem SID: 160982365
• PubChem CID: 22344354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2651172
• LogD (pH = 7.4): 2.2651172
• Log P: 2.2651172
• Molar Refractivity: 51.4718 cm^3
• Polarizability: 19.452862 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%