3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 131417
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1ccc(cc1)C1Cc2ccccc2C(=O)O1
• Canonical SMILES: O=C1OC(Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: JFDUCKCMZFPKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: 3-phenyl-3,4-dihydro-2-benzopyran-1-one
• Synonyms: 3-Phenyl-3,4-dihydroisocoumarin; 3-苯基-3,4-二氢异香豆素

Database IDs

• CAS Number: 2674-44-4
• MDL Number: MFCD00030743
• PubChem SID: 162225695
• PubChem CID: 263144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6008515
• LogD (pH = 7.4): 3.6008515
• Log P: 3.6008515
• Molar Refractivity: 65.6757 cm^3
• Polarizability: 25.45588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter