6-methoxy-2H-chromene-3-carbonitrile

• ChemBase ID: 41304
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c(cc2c(c1)OCC(=C2)C#N)OC
• Canonical SMILES: COc1cc2C=C(COc2cc1)C#N
• InChI: InChI=1S/C11H9NO2/c1-13-10-2-3-11-9(5-10)4-8(6-12)7-14-11/h2-5H,7H2,1H3
• InChIKey: QFFAZOPNBVZSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57543-71-2
• MDL Number: MFCD00202032
• PubChem SID: 162046067
• PubChem CID: 42440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6787157
• LogD (pH = 7.4): 1.6787157
• Log P: 1.6787157
• Molar Refractivity: 52.8361 cm^3
• Polarizability: 19.830395 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C; 75 °C; 75°C
• Hydrophobicity(logP): 1.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%