6-methoxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 14854
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(ccc(c1)OC)OCC(=C2)C=O
• Canonical SMILES: COc1cc2C=C(COc2cc1)C=O
• InChI: InChI=1S/C11H10O3/c1-13-10-2-3-11-9(5-10)4-8(6-12)7-14-11/h2-6H,7H2,1H3
• InChIKey: BTRAXMCPHYMXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-2H-chromene-3-carbaldehyde
• Synonyms: 6-Methoxy-2H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 57543-40-5
• MDL Number: MFCD01662418
• PubChem SID: 160978161
• PubChem CID: 42430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2954838
• LogD (pH = 7.4): 1.2954838
• Log P: 1.2954838
• Molar Refractivity: 52.9314 cm^3
• Polarizability: 20.0637 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.99
• Hydrophobicity(logP): 1.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%