3H-benzo[f]chromene-2-carbaldehyde

• ChemBase ID: 258603
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: c12C=C(COc2ccc2c1cccc2)C=O
• Canonical SMILES: O=CC1=Cc2c(OC1)ccc1c2cccc1
• InChI: InChI=1S/C14H10O2/c15-8-10-7-13-12-4-2-1-3-11(12)5-6-14(13)16-9-10/h1-8H,9H2
• InChIKey: BIHHFQLXQICCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-benzo[f]chromene-2-carbaldehyde
• IUPAC Traditional name: 3H-benzo[f]chromene-2-carbaldehyde
• Synonyms: 6-oxatricyclo[8.4.0.0^{2,7}]tetradeca-1,3,7,9,11,13-hexaene-4-carbaldehyde

Database IDs

• MDL Number: MFCD08445233
• PubChem SID: 164314513
• PubChem CID: 10889160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.442632
• LogD (pH = 7.4): 2.442632
• Log P: 2.442632
• Molar Refractivity: 62.9184 cm^3
• Polarizability: 25.100498 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.958

Product Information

• Purity: 95%