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

• ChemBase ID: 802942
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1(COc2ccccc2C1)C=O
• Canonical SMILES: O=CC1COc2c(C1)cccc2
• InChI: InChI=1S/C10H10O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-4,6,8H,5,7H2
• InChIKey: DEMVATYIJXKRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: CHROMAN-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.720341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5200675
• LogD (pH = 7.4): 1.5200675
• Log P: 1.5200675
• Molar Refractivity: 45.5923 cm^3
• Polarizability: 17.70968 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%