8-hydroxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 265231
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O1c2c(C=C(C1)C=O)cccc2O
• Canonical SMILES: Oc1cccc2c1OCC(=C2)C=O
• InChI: InChI=1S/C10H8O3/c11-5-7-4-8-2-1-3-9(12)10(8)13-6-7/h1-5,12H,6H2
• InChIKey: PMVXJAUNCXYUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 8-hydroxy-2H-chromene-3-carbaldehyde
• Synonyms: 8-hydroxy-2H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD08444748
• PubChem SID: 164321141
• PubChem CID: 16228186

CALCULATED PROPERTIES

• Acid pKa: 9.866737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1495713
• LogD (pH = 7.4): 1.1481194
• Log P: 1.1495898
• Molar Refractivity: 48.4491 cm^3
• Polarizability: 18.157917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%