1-(2H-chromen-3-yl)ethan-1-one

• ChemBase ID: 306881
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C1(=Cc2c(OC1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C11H10O2/c1-8(12)10-6-9-4-2-3-5-11(9)13-7-10/h2-6H,7H2,1H3
• InChIKey: SPWAIRGUACCVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-chromen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2H-chromen-3-yl)ethanone
• Synonyms: 1-(2H-chromen-3-yl)ethanone

Database IDs

• CAS Number: 51593-70-5
• MDL Number: MFCD01662270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.941397
• LogD (pH = 7.4): 1.941397
• Log P: 1.941397
• Molar Refractivity: 50.9447 cm^3
• Polarizability: 19.385698 Å^3
• Polar Surface Area: 26.3 Å^2