7-methoxy-2H-chromene-3-carbonitrile

• ChemBase ID: 236473
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(=Cc2c(OC1)cc(cc2)OC)C#N
• Canonical SMILES: N#CC1=Cc2c(OC1)cc(cc2)OC
• InChI: InChI=1S/C11H9NO2/c1-13-10-3-2-9-4-8(6-12)7-14-11(9)5-10/h2-5H,7H2,1H3
• InChIKey: VSQUWMPCKWVPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57543-70-1
• MDL Number: MFCD04114609
• PubChem SID: 164292383
• PubChem CID: 12243024

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: 19.830492 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%; 96%; 98%