6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde

• ChemBase ID: 802946
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1cc2c(cc1OC)CC(CO2)C=O
• Canonical SMILES: COc1cc2CC(COc2cc1)C=O
• InChI: InChI=1S/C11H12O3/c1-13-10-2-3-11-9(5-10)4-8(6-12)7-14-11/h2-3,5-6,8H,4,7H2,1H3
• InChIKey: DYHXFAJTGNWESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: 6-METHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.586148
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3623961
• LogD (pH = 7.4): 1.3623961
• Log P: 1.3623961
• Molar Refractivity: 52.0555 cm^3
• Polarizability: 20.234848 Å^3

PROPERTIES

Product Information

• Purity: 98%