3,4-dihydro-2H-1-benzopyran-4-carbonitrile

• ChemBase ID: 272338
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: N#CC1c2c(OCC1)cccc2
• Canonical SMILES: N#CC1CCOc2c1cccc2
• InChI: InChI=1S/C10H9NO/c11-7-8-5-6-12-10-4-2-1-3-9(8)10/h1-4,8H,5-6H2
• InChIKey: ABAPCDWXFHBYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-4-carbonitrile
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-carbonitrile
• Synonyms: 3,4-dihydro-2H-1-benzopyran-4-carbonitrile

Database IDs

• MDL Number: MFCD11641469
• PubChem SID: 164328248
• PubChem CID: 15633311

CALCULATED PROPERTIES

• Acid pKa: 12.940881
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5807251
• LogD (pH = 7.4): 1.5807239
• Log P: 1.5807251
• Molar Refractivity: 45.651 cm^3
• Polarizability: 17.47708 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%