1-(3,4-dihydro-2H-1-benzopyran-6-yl)propan-1-one

• ChemBase ID: 245328
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(cc2c(OCCC2)cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C12H14O2/c1-2-11(13)9-5-6-12-10(8-9)4-3-7-14-12/h5-6,8H,2-4,7H2,1H3
• InChIKey: JJMOQCDMQSGYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)propan-1-one
• Synonyms: 1-(3,4-dihydro-2H-1-benzopyran-6-yl)propan-1-one

Database IDs

• MDL Number: MFCD12823306
• PubChem SID: 164301238
• PubChem CID: 13778294

CALCULATED PROPERTIES

• Acid pKa: 16.883581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5582151
• LogD (pH = 7.4): 2.5582151
• Log P: 2.5582151
• Molar Refractivity: 55.4615 cm^3
• Polarizability: 21.296082 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%