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

• ChemBase ID: 236041
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(OCCC1C=O)cccc2
• Canonical SMILES: O=CC1CCOc2c1cccc2
• InChI: InChI=1S/C10H10O2/c11-7-8-5-6-12-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2
• InChIKey: RUHDMIRVAFTNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15527505
• PubChem SID: 164291951
• PubChem CID: 18399749

CALCULATED PROPERTIES

• Acid pKa: 13.553157
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.36416
• LogD (pH = 7.4): 1.3641597
• Log P: 1.36416
• Molar Refractivity: 45.7463 cm^3
• Polarizability: 17.70836 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%