7-methoxy-2H-chromene-3-carbaldehyde

• ChemBase ID: 30948
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1=C(COc2c1ccc(c2)OC)C=O
• Canonical SMILES: O=CC1=Cc2c(OC1)cc(cc2)OC
• InChI: InChI=1S/C11H10O3/c1-13-10-3-2-9-4-8(6-12)7-14-11(9)5-10/h2-6H,7H2,1H3
• InChIKey: ODUYMNRQOUHOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 7-methoxy-2H-chromene-3-carbaldehyde
• Synonyms: 7-Methoxy-2H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 57543-39-2
• MDL Number: MFCD01662419
• PubChem SID: 160994255
• PubChem CID: 42429

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: 20.063786 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%