2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbaldehyde

• ChemBase ID: 88131
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O1c2c(cccc2CC1(C)C)C=O
• Canonical SMILES: O=Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H12O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,7H,6H2,1-2H3
• InChIKey: HGKYVFOYQUSRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-7-carbaldehyde
• Synonyms: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbaldehyde; 2,3-Dihydro-2,2-dimethylbenzo[b]furan-7-carboxaldehyde

Database IDs

• CAS Number: 38002-88-9
• MDL Number: MFCD04115387
• PubChem SID: 162075163
• PubChem CID: 2795471

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: 19.455381 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 81-82°C
• Hydrophobicity(logP): 2.952

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%